Molecule SMILES: CC12CC(=O)C1OCC2
Rotational constants A, B, C (GHz): 2.25345, 1.75987, 1.28377
Dipole moment mu (Debye): 3.564
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1051.9443
Zero-point vibrational energy (Hartree): 0.159091
Internal energy at 0 K (Hartree): -423.040507
Internal energy at 298.15 K (Hartree): -423.032347
Enthalpy at 298.15 K (Hartree): -423.031403
Free energy at 298.15 K (Hartree): -423.073401
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1870.7392434351
Atomization energy at 298.15 K (kcal/mol): -1882.5056646941
Atomization enthalpy at 298.15 K (kcal/mol): -1893.1745727121
Atomization free energy at 298.15 K (kcal/mol): -1741.869602632