Molecule SMILES: CC12CC3OC(=O)C1C23
Rotational constants A, B, C (GHz): 3.15442, 1.58013, 1.29144
Dipole moment mu (Debye): 4.8443
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1002.6339
Zero-point vibrational energy (Hartree): 0.137296
Internal energy at 0 K (Hartree): -421.847569
Internal energy at 298.15 K (Hartree): -421.840491
Enthalpy at 298.15 K (Hartree): -421.839547
Free energy at 298.15 K (Hartree): -421.878876
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1750.0115319071
Atomization energy at 298.15 K (kcal/mol): -1760.679812416
Atomization enthalpy at 298.15 K (kcal/mol): -1770.162728424
Atomization free energy at 298.15 K (kcal/mol): -1633.516996093