Molecule SMILES: COCC1(CN1)C(C)=O
Rotational constants A, B, C (GHz): 2.33513, 1.2074, 0.95562
Dipole moment mu (Debye): 2.6508
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1333.595
Zero-point vibrational energy (Hartree): 0.168228
Internal energy at 0 K (Hartree): -440.264944
Internal energy at 298.15 K (Hartree): -440.254687
Enthalpy at 298.15 K (Hartree): -440.253743
Free energy at 298.15 K (Hartree): -440.301114
Heat capacity at 298.15 K (cal/mol K): 35.997
Atomization energy at 0 K (kcal/mol): -1862.6286896101
Atomization energy at 298.15 K (kcal/mol): -1873.9671497311
Atomization enthalpy at 298.15 K (kcal/mol): -1885.229053754
Atomization free energy at 298.15 K (kcal/mol): -1728.8211804861