Molecule SMILES: CC(C1CC1O)C(C)=O
Rotational constants A, B, C (GHz): 2.73983, 1.01909, 0.91766
Dipole moment mu (Debye): 2.7285
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1386.8216
Zero-point vibrational energy (Hartree): 0.179413
Internal energy at 0 K (Hartree): -424.23095
Internal energy at 298.15 K (Hartree): -424.220464
Enthalpy at 298.15 K (Hartree): -424.21952
Free energy at 298.15 K (Hartree): -424.267182
Heat capacity at 298.15 K (cal/mol K): 37.836
Atomization energy at 0 K (kcal/mol): -1989.9013200081
Atomization energy at 298.15 K (kcal/mol): -2001.9852608211
Atomization enthalpy at 298.15 K (kcal/mol): -2013.840160849
Atomization free energy at 298.15 K (kcal/mol): -1849.755342475