Molecule SMILES: CC1(CN1)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.08386, 1.69466, 1.26746
Dipole moment mu (Debye): 3.2561
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1070.8442
Zero-point vibrational energy (Hartree): 0.14534
Internal energy at 0 K (Hartree): -439.043339
Internal energy at 298.15 K (Hartree): -439.03439
Enthalpy at 298.15 K (Hartree): -439.033446
Free energy at 298.15 K (Hartree): -439.076962
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1723.912177579
Atomization energy at 298.15 K (kcal/mol): -1734.294313984
Atomization enthalpy at 298.15 K (kcal/mol): -1744.370225997
Atomization free energy at 298.15 K (kcal/mol): -1601.877364804