Molecule SMILES: CC12CC(C1O)C2O
Rotational constants A, B, C (GHz): 2.71157, 1.99524, 1.71436
Dipole moment mu (Debye): 1.9379
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 872.6908
Zero-point vibrational energy (Hartree): 0.153015
Internal energy at 0 K (Hartree): -384.889004
Internal energy at 298.15 K (Hartree): -384.880941
Enthalpy at 298.15 K (Hartree): -384.879997
Free energy at 298.15 K (Hartree): -384.920715
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1679.5177983561
Atomization energy at 298.15 K (kcal/mol): -1690.4559077351
Atomization enthalpy at 298.15 K (kcal/mol): -1700.532447257
Atomization free energy at 298.15 K (kcal/mol): -1559.032932811