Molecule SMILES: CC1CC2=C(ON=C2)O1
Rotational constants A, B, C (GHz): 4.38029, 1.29775, 1.06176
Dipole moment mu (Debye): 4.733
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1103.5663
Zero-point vibrational energy (Hartree): 0.125873
Internal energy at 0 K (Hartree): -437.877015
Internal energy at 298.15 K (Hartree): -437.869744
Enthalpy at 298.15 K (Hartree): -437.868799
Free energy at 298.15 K (Hartree): -437.909478
Heat capacity at 298.15 K (cal/mol K): 27.555
Atomization energy at 0 K (kcal/mol): -1619.884990577
Atomization energy at 298.15 K (kcal/mol): -1629.5429815961
Atomization enthalpy at 298.15 K (kcal/mol): -1638.4322740901
Atomization free energy at 298.15 K (kcal/mol): -1510.493229134