Molecule SMILES: CC1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.51256, 2.15055, 2.10559
Dipole moment mu (Debye): 2.0135
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 733.8042
Zero-point vibrational energy (Hartree): 0.144227
Internal energy at 0 K (Hartree): -326.642375
Internal energy at 298.15 K (Hartree): -326.636435
Enthalpy at 298.15 K (Hartree): -326.635491
Free energy at 298.15 K (Hartree): -326.672076
Heat capacity at 298.15 K (cal/mol K): 24.536
Atomization energy at 0 K (kcal/mol): -1649.5034153771
Atomization energy at 298.15 K (kcal/mol): -1660.8858011281
Atomization enthalpy at 298.15 K (kcal/mol): -1670.369344645
Atomization free energy at 298.15 K (kcal/mol): -1534.6466780531