Molecule SMILES: O=CC1=CC2NC2CC1
Rotational constants A, B, C (GHz): 3.77489, 1.16884, 0.98239
Dipole moment mu (Debye): 4.5113
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1197.7052
Zero-point vibrational energy (Hartree): 0.149739
Internal energy at 0 K (Hartree): -401.957107
Internal energy at 298.15 K (Hartree): -401.949515
Enthalpy at 298.15 K (Hartree): -401.948571
Free energy at 298.15 K (Hartree): -401.989255
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1806.4766742541
Atomization energy at 298.15 K (kcal/mol): -1817.710967881
Atomization enthalpy at 298.15 K (kcal/mol): -1827.786879894
Atomization free energy at 298.15 K (kcal/mol): -1683.772309376