Molecule SMILES: CC12C3CC1C(=O)C23O
Rotational constants A, B, C (GHz): 2.11066, 1.84294, 1.49723
Dipole moment mu (Debye): 3.7293
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 982.4657
Zero-point vibrational energy (Hartree): 0.134885
Internal energy at 0 K (Hartree): -421.79502
Internal energy at 298.15 K (Hartree): -421.786839
Enthalpy at 298.15 K (Hartree): -421.785895
Free energy at 298.15 K (Hartree): -421.827432
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1717.0365614661
Atomization energy at 298.15 K (kcal/mol): -1727.0126995481
Atomization enthalpy at 298.15 K (kcal/mol): -1736.495615556
Atomization free energy at 298.15 K (kcal/mol): -1601.2354230971