Molecule SMILES: CC1=C2CC3C2N3C1=O
Rotational constants A, B, C (GHz): 2.77757, 1.97792, 1.37055
Dipole moment mu (Debye): 4.1129
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1436
Electronic spatial extent r2 (Bohr^2): 934.1394
Zero-point vibrational energy (Hartree): 0.123285
Internal energy at 0 K (Hartree): -400.656256
Internal energy at 298.15 K (Hartree): -400.648824
Enthalpy at 298.15 K (Hartree): -400.64788
Free energy at 298.15 K (Hartree): -400.688284
Heat capacity at 298.15 K (cal/mol K): 28.547
Atomization energy at 0 K (kcal/mol): -1618.0325840091
Atomization energy at 298.15 K (kcal/mol): -1627.5901735881
Atomization enthalpy at 298.15 K (kcal/mol): -1636.480093591
Atomization free energy at 298.15 K (kcal/mol): -1508.6238798231