Molecule SMILES: CCC12CC(O1)C2CO
Rotational constants A, B, C (GHz): 3.12404, 1.07009, 0.93097
Dipole moment mu (Debye): 1.5874
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1346.845
Zero-point vibrational energy (Hartree): 0.181099
Internal energy at 0 K (Hartree): -424.158994
Internal energy at 298.15 K (Hartree): -424.149567
Enthalpy at 298.15 K (Hartree): -424.148623
Free energy at 298.15 K (Hartree): -424.193576
Heat capacity at 298.15 K (cal/mol K): 35.213
Atomization energy at 0 K (kcal/mol): -1944.7482824041
Atomization energy at 298.15 K (kcal/mol): -1957.4967552481
Atomization enthalpy at 298.15 K (kcal/mol): -1969.351655276
Atomization free energy at 298.15 K (kcal/mol): -1803.5669150211