Molecule SMILES: OC1CC1C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.53238, 1.30991, 1.09
Dipole moment mu (Debye): 3.8383
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1182.6735
Zero-point vibrational energy (Hartree): 0.157621
Internal energy at 0 K (Hartree): -422.999614
Internal energy at 298.15 K (Hartree): -422.990556
Enthalpy at 298.15 K (Hartree): -422.989611
Free energy at 298.15 K (Hartree): -423.033764
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -1845.0785178981
Atomization energy at 298.15 K (kcal/mol): -1856.2814360751
Atomization enthalpy at 298.15 K (kcal/mol): -1866.949716584
Atomization free energy at 298.15 K (kcal/mol): -1716.9970283991