Molecule SMILES: C1C2C3C4C1C2CCN34
Rotational constants A, B, C (GHz): 3.04204, 2.05632, 1.66585
Dipole moment mu (Debye): 1.3631
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 890.4718
Zero-point vibrational energy (Hartree): 0.176212
Internal energy at 0 K (Hartree): -365.975588
Internal energy at 298.15 K (Hartree): -365.969401
Enthalpy at 298.15 K (Hartree): -365.968457
Free energy at 298.15 K (Hartree): -366.006016
Heat capacity at 298.15 K (cal/mol K): 26.815
Atomization energy at 0 K (kcal/mol): -1954.4069009321
Atomization energy at 298.15 K (kcal/mol): -1968.3005777011
Atomization enthalpy at 298.15 K (kcal/mol): -1979.562481724
Atomization free energy at 298.15 K (kcal/mol): -1817.5082824741