Molecule SMILES: CC1CN=COC(=O)C1
Rotational constants A, B, C (GHz): 2.25653, 1.60976, 0.99559
Dipole moment mu (Debye): 3.0474
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1174.5115
Zero-point vibrational energy (Hartree): 0.148154
Internal energy at 0 K (Hartree): -439.1275
Internal energy at 298.15 K (Hartree): -439.119103
Enthalpy at 298.15 K (Hartree): -439.118159
Free energy at 298.15 K (Hartree): -439.16085
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1776.723962528
Atomization energy at 298.15 K (kcal/mol): -1787.452483901
Atomization enthalpy at 298.15 K (kcal/mol): -1797.528395914
Atomization free energy at 298.15 K (kcal/mol): -1654.517839796