Molecule SMILES: O=CC1C=CCC2NC12
Rotational constants A, B, C (GHz): 3.16072, 1.32273, 1.03504
Dipole moment mu (Debye): 3.6268
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1151.5188
Zero-point vibrational energy (Hartree): 0.149151
Internal energy at 0 K (Hartree): -401.943671
Internal energy at 298.15 K (Hartree): -401.935799
Enthalpy at 298.15 K (Hartree): -401.934855
Free energy at 298.15 K (Hartree): -401.976916
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -1798.0454633301
Atomization energy at 298.15 K (kcal/mol): -1809.104054437
Atomization enthalpy at 298.15 K (kcal/mol): -1819.17996645
Atomization free energy at 298.15 K (kcal/mol): -1676.029475825