Molecule SMILES: CC1OC2(C)CC2C1=O
Rotational constants A, B, C (GHz): 2.67277, 1.47681, 1.18012
Dipole moment mu (Debye): 2.2896
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1119.8966
Zero-point vibrational energy (Hartree): 0.157705
Internal energy at 0 K (Hartree): -423.045924
Internal energy at 298.15 K (Hartree): -423.037168
Enthalpy at 298.15 K (Hartree): -423.036224
Free energy at 298.15 K (Hartree): -423.079209
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -1874.1384596881
Atomization energy at 298.15 K (kcal/mol): -1885.5308855831
Atomization enthalpy at 298.15 K (kcal/mol): -1896.199793601
Atomization free energy at 298.15 K (kcal/mol): -1745.5141749041