Molecule SMILES: CC(=O)CC12CC(C1)O2
Rotational constants A, B, C (GHz): 3.3769, 1.13563, 1.06878
Dipole moment mu (Debye): 2.3611
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1206.5168
Zero-point vibrational energy (Hartree): 0.157297
Internal energy at 0 K (Hartree): -422.981692
Internal energy at 298.15 K (Hartree): -422.972999
Enthalpy at 298.15 K (Hartree): -422.972055
Free energy at 298.15 K (Hartree): -423.0161
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1833.8323016001
Atomization energy at 298.15 K (kcal/mol): -1845.2642605621
Atomization enthalpy at 298.15 K (kcal/mol): -1855.93316858
Atomization free energy at 298.15 K (kcal/mol): -1705.912709423