Molecule SMILES: CC1(C=CNC1=O)C
Rotational constants A, B, C (GHz): 2.65901, 2.34615, 1.70542
Dipole moment mu (Debye): 3.0818
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 840.2354
Zero-point vibrational energy (Hartree): 0.141997
Internal energy at 0 K (Hartree): -363.917072
Internal energy at 298.15 K (Hartree): -363.909065
Enthalpy at 298.15 K (Hartree): -363.908121
Free energy at 298.15 K (Hartree): -363.948922
Heat capacity at 298.15 K (cal/mol K): 30.319
Atomization energy at 0 K (kcal/mol): -1685.2024023871
Atomization energy at 298.15 K (kcal/mol): -1695.2870995261
Atomization enthalpy at 298.15 K (kcal/mol): -1704.770643043
Atomization free energy at 298.15 K (kcal/mol): -1571.438158232