Molecule SMILES: CCC12C3C1C1(C)C2N31
Rotational constants A, B, C (GHz): 4.27322, 1.12393, 1.11287
Dipole moment mu (Debye): 1.9626
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1220.7118
Zero-point vibrational energy (Hartree): 0.169578
Internal energy at 0 K (Hartree): -365.903628
Internal energy at 298.15 K (Hartree): -365.89511
Enthalpy at 298.15 K (Hartree): -365.894166
Free energy at 298.15 K (Hartree): -365.936618
Heat capacity at 298.15 K (cal/mol K): 32.86
Atomization energy at 0 K (kcal/mol): -1909.2513532921
Atomization energy at 298.15 K (kcal/mol): -1921.6823065821
Atomization enthalpy at 298.15 K (kcal/mol): -1932.944210605
Atomization free energy at 298.15 K (kcal/mol): -1773.9604128921