Molecule SMILES: CC1(COCCO1)C=O
Rotational constants A, B, C (GHz): 2.395, 1.46551, 1.30954
Dipole moment mu (Debye): 2.4682
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1082.4693
Zero-point vibrational energy (Hartree): 0.158027
Internal energy at 0 K (Hartree): -460.168376
Internal energy at 298.15 K (Hartree): -460.159607
Enthalpy at 298.15 K (Hartree): -460.158663
Free energy at 298.15 K (Hartree): -460.201697
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1814.3023389931
Atomization energy at 298.15 K (kcal/mol): -1825.685979762
Atomization enthalpy at 298.15 K (kcal/mol): -1836.35488778
Atomization free energy at 298.15 K (kcal/mol): -1685.4446208611