Molecule SMILES: COCCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.45941, 1.0782, 0.8892
Dipole moment mu (Debye): 2.4899
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1389.705
Zero-point vibrational energy (Hartree): 0.169094
Internal energy at 0 K (Hartree): -440.258311
Internal energy at 298.15 K (Hartree): -440.248405
Enthalpy at 298.15 K (Hartree): -440.247461
Free energy at 298.15 K (Hartree): -440.294092
Heat capacity at 298.15 K (cal/mol K): 35.04
Atomization energy at 0 K (kcal/mol): -1858.4664224131
Atomization energy at 298.15 K (kcal/mol): -1870.025138193
Atomization enthalpy at 298.15 K (kcal/mol): -1881.287042216
Atomization free energy at 298.15 K (kcal/mol): -1724.4148122881