Molecule SMILES: CC12CC(=O)C1OCO2
Rotational constants A, B, C (GHz): 2.42601, 1.75503, 1.30912
Dipole moment mu (Debye): 2.4019
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1003.0348
Zero-point vibrational energy (Hartree): 0.134841
Internal energy at 0 K (Hartree): -458.967477
Internal energy at 298.15 K (Hartree): -458.959523
Enthalpy at 298.15 K (Hartree): -458.958579
Free energy at 298.15 K (Hartree): -459.000182
Heat capacity at 298.15 K (cal/mol K): 30.128
Atomization energy at 0 K (kcal/mol): -1688.5790283161
Atomization energy at 298.15 K (kcal/mol): -1698.696983432
Atomization enthalpy at 298.15 K (kcal/mol): -1708.17989944
Atomization free energy at 298.15 K (kcal/mol): -1572.705726412