Molecule SMILES: CC12OC3CC1(C=O)C23
Rotational constants A, B, C (GHz): 2.74519, 1.60194, 1.19207
Dipole moment mu (Debye): 3.0325
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1043.5364
Zero-point vibrational energy (Hartree): 0.134442
Internal energy at 0 K (Hartree): -421.776579
Internal energy at 298.15 K (Hartree): -421.768686
Enthalpy at 298.15 K (Hartree): -421.767741
Free energy at 298.15 K (Hartree): -421.808946
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1705.4646679971
Atomization energy at 298.15 K (kcal/mol): -1715.621528671
Atomization enthalpy at 298.15 K (kcal/mol): -1725.10381717
Atomization free energy at 298.15 K (kcal/mol): -1589.6352917231