Molecule SMILES: CC12CC(CC1O)C2O
Rotational constants A, B, C (GHz): 2.14576, 1.71145, 1.44932
Dipole moment mu (Debye): 1.7046
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1045.1653
Zero-point vibrational energy (Hartree): 0.182817
Internal energy at 0 K (Hartree): -424.220209
Internal energy at 298.15 K (Hartree): -424.211399
Enthalpy at 298.15 K (Hartree): -424.210455
Free energy at 298.15 K (Hartree): -424.252808
Heat capacity at 298.15 K (cal/mol K): 35.031
Atomization energy at 0 K (kcal/mol): -1983.1612458391
Atomization energy at 298.15 K (kcal/mol): -1996.2968917361
Atomization enthalpy at 298.15 K (kcal/mol): -2008.1517917641
Atomization free energy at 298.15 K (kcal/mol): -1840.7355281091