Molecule SMILES: CC1(CO1)C
Rotational constants A, B, C (GHz): 6.49534, 5.52329, 3.9108
Dipole moment mu (Debye): 1.8235
Isotropic polarizability alpha (Bohr^3): 45.7
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3505
Electronic spatial extent r2 (Bohr^2): 405.521
Zero-point vibrational energy (Hartree): 0.112851
Internal energy at 0 K (Hartree): -232.335768
Internal energy at 298.15 K (Hartree): -232.329981
Enthalpy at 298.15 K (Hartree): -232.329037
Free energy at 298.15 K (Hartree): -232.364091
Heat capacity at 298.15 K (cal/mol K): 20.719
Atomization energy at 0 K (kcal/mol): -1180.919854753
Atomization energy at 298.15 K (kcal/mol): -1188.842155878
Atomization enthalpy at 298.15 K (kcal/mol): -1195.955597902
Atomization free energy at 298.15 K (kcal/mol): -1099.317329375