Molecule SMILES: OC1COCC(C1)C=O
Rotational constants A, B, C (GHz): 2.21939, 1.46425, 1.10206
Dipole moment mu (Debye): 1.8762
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1151.2516
Zero-point vibrational energy (Hartree): 0.15915
Internal energy at 0 K (Hartree): -460.173872
Internal energy at 298.15 K (Hartree): -460.165194
Enthalpy at 298.15 K (Hartree): -460.164249
Free energy at 298.15 K (Hartree): -460.207329
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1817.7511284571
Atomization energy at 298.15 K (kcal/mol): -1829.191872545
Atomization enthalpy at 298.15 K (kcal/mol): -1839.860153054
Atomization free energy at 298.15 K (kcal/mol): -1688.978751549