Molecule SMILES: CCC1(O)CC1C(C)C
Rotational constants A, B, C (GHz): 2.5839, 0.93863, 0.88337
Dipole moment mu (Debye): 1.3264
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1544.1282
Zero-point vibrational energy (Hartree): 0.226055
Internal energy at 0 K (Hartree): -389.490107
Internal energy at 298.15 K (Hartree): -389.478898
Enthalpy at 298.15 K (Hartree): -389.477954
Free energy at 298.15 K (Hartree): -389.526086
Heat capacity at 298.15 K (cal/mol K): 42.043
Atomization energy at 0 K (kcal/mol): -2288.5152828561
Atomization energy at 298.15 K (kcal/mol): -2303.700373147
Atomization enthalpy at 298.15 K (kcal/mol): -2317.927257195
Atomization free energy at 298.15 K (kcal/mol): -2121.724645674