Molecule SMILES: CC12CC(C1O)C2CO
Rotational constants A, B, C (GHz): 2.53472, 1.22914, 1.12476
Dipole moment mu (Debye): 1.2105
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1215.0794
Zero-point vibrational energy (Hartree): 0.181575
Internal energy at 0 K (Hartree): -424.167651
Internal energy at 298.15 K (Hartree): -424.158217
Enthalpy at 298.15 K (Hartree): -424.157273
Free energy at 298.15 K (Hartree): -424.201668
Heat capacity at 298.15 K (cal/mol K): 35.976
Atomization energy at 0 K (kcal/mol): -1950.180627817
Atomization energy at 298.15 K (kcal/mol): -1962.924708098
Atomization enthalpy at 298.15 K (kcal/mol): -1974.779608126
Atomization free energy at 298.15 K (kcal/mol): -1808.644717849