Molecule SMILES: CN=COC(=O)C1CC1
Rotational constants A, B, C (GHz): 6.43421, 0.67804, 0.64679
Dipole moment mu (Debye): 0.9924
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1764.8732
Zero-point vibrational energy (Hartree): 0.145919
Internal energy at 0 K (Hartree): -439.10808
Internal energy at 298.15 K (Hartree): -439.098649
Enthalpy at 298.15 K (Hartree): -439.097705
Free energy at 298.15 K (Hartree): -439.143346
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1764.537737748
Atomization energy at 298.15 K (kcal/mol): -1774.617414815
Atomization enthalpy at 298.15 K (kcal/mol): -1784.693326828
Atomization free energy at 298.15 K (kcal/mol): -1643.53392226