Molecule SMILES: CC12CCC(CC1=O)O2
Rotational constants A, B, C (GHz): 2.33777, 1.909, 1.47543
Dipole moment mu (Debye): 2.3908
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 978.5193
Zero-point vibrational energy (Hartree): 0.160312
Internal energy at 0 K (Hartree): -423.070309
Internal energy at 298.15 K (Hartree): -423.06253
Enthalpy at 298.15 K (Hartree): -423.061585
Free energy at 298.15 K (Hartree): -423.10232
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1889.4402666531
Atomization energy at 298.15 K (kcal/mol): -1901.4457688411
Atomization enthalpy at 298.15 K (kcal/mol): -1912.11404935
Atomization free energy at 298.15 K (kcal/mol): -1760.0165354031