Molecule SMILES: COCC(=O)C1CC1
Rotational constants A, B, C (GHz): 6.42449, 0.9503, 0.89488
Dipole moment mu (Debye): 3.5323
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1332.1081
Zero-point vibrational energy (Hartree): 0.151796
Internal energy at 0 K (Hartree): -384.930404
Internal energy at 298.15 K (Hartree): -384.921522
Enthalpy at 298.15 K (Hartree): -384.920578
Free energy at 298.15 K (Hartree): -384.964704
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1705.4966709561
Atomization energy at 298.15 K (kcal/mol): -1715.920850464
Atomization enthalpy at 298.15 K (kcal/mol): -1725.997389986
Atomization free energy at 298.15 K (kcal/mol): -1586.636426212