Molecule SMILES: CC1OC2(CCC2)C1=O
Rotational constants A, B, C (GHz): 3.04309, 1.28786, 1.11858
Dipole moment mu (Debye): 1.0679
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1174.4009
Zero-point vibrational energy (Hartree): 0.157854
Internal energy at 0 K (Hartree): -423.024555
Internal energy at 298.15 K (Hartree): -423.015792
Enthalpy at 298.15 K (Hartree): -423.014848
Free energy at 298.15 K (Hartree): -423.058324
Heat capacity at 298.15 K (cal/mol K): 32.508
Atomization energy at 0 K (kcal/mol): -1860.7292198671
Atomization energy at 298.15 K (kcal/mol): -1872.1172531991
Atomization enthalpy at 298.15 K (kcal/mol): -1882.786161217
Atomization free energy at 298.15 K (kcal/mol): -1732.4086494391