Molecule SMILES: CC1OC1(C)CC=O
Rotational constants A, B, C (GHz): 5.065, 1.11117, 1.03454
Dipole moment mu (Debye): 3.1783
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1170.6356
Zero-point vibrational energy (Hartree): 0.150005
Internal energy at 0 K (Hartree): -384.940273
Internal energy at 298.15 K (Hartree): -384.93099
Enthalpy at 298.15 K (Hartree): -384.930046
Free energy at 298.15 K (Hartree): -384.974755
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1711.689557277
Atomization energy at 298.15 K (kcal/mol): -1721.862105676
Atomization enthalpy at 298.15 K (kcal/mol): -1731.938645198
Atomization free energy at 298.15 K (kcal/mol): -1592.943519171