Molecule SMILES: CC1OC(CC=O)C1C
Rotational constants A, B, C (GHz): 3.18074, 0.90815, 0.79397
Dipole moment mu (Debye): 3.8444
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1498.8147
Zero-point vibrational energy (Hartree): 0.179894
Internal energy at 0 K (Hartree): -424.226155
Internal energy at 298.15 K (Hartree): -424.216046
Enthalpy at 298.15 K (Hartree): -424.215102
Free energy at 298.15 K (Hartree): -424.262635
Heat capacity at 298.15 K (cal/mol K): 35.862
Atomization energy at 0 K (kcal/mol): -1986.8924143531
Atomization energy at 298.15 K (kcal/mol): -1999.212926059
Atomization enthalpy at 298.15 K (kcal/mol): -2011.067826087
Atomization free energy at 298.15 K (kcal/mol): -1846.902059052