Molecule SMILES: CC1CC(CO)C1
Rotational constants A, B, C (GHz): 6.72748, 1.36017, 1.25615
Dipole moment mu (Debye): 1.2181
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 1002.5383
Zero-point vibrational energy (Hartree): 0.171293
Internal energy at 0 K (Hartree): -310.90878
Internal energy at 298.15 K (Hartree): -310.900748
Enthalpy at 298.15 K (Hartree): -310.899803
Free energy at 298.15 K (Hartree): -310.941019
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1732.108700137
Atomization energy at 298.15 K (kcal/mol): -1743.9548150391
Atomization enthalpy at 298.15 K (kcal/mol): -1754.624350566
Atomization free energy at 298.15 K (kcal/mol): -1607.967339649