Molecule SMILES: O=CNC1=CC2CC1C2
Rotational constants A, B, C (GHz): 4.26885, 1.09553, 1.00534
Dipole moment mu (Debye): 3.6142
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1210.4647
Zero-point vibrational energy (Hartree): 0.149767
Internal energy at 0 K (Hartree): -401.943768
Internal energy at 298.15 K (Hartree): -401.936323
Enthalpy at 298.15 K (Hartree): -401.935379
Free energy at 298.15 K (Hartree): -401.976008
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1798.106331703
Atomization energy at 298.15 K (kcal/mol): -1809.432869153
Atomization enthalpy at 298.15 K (kcal/mol): -1819.508781166
Atomization free energy at 298.15 K (kcal/mol): -1675.459697653