Molecule SMILES: CC12CC3OC1C3C2=O
Rotational constants A, B, C (GHz): 2.68943, 1.85881, 1.4663
Dipole moment mu (Debye): 1.4903
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 931.7812
Zero-point vibrational energy (Hartree): 0.136516
Internal energy at 0 K (Hartree): -421.800513
Internal energy at 298.15 K (Hartree): -421.793337
Enthalpy at 298.15 K (Hartree): -421.792393
Free energy at 298.15 K (Hartree): -421.831929
Heat capacity at 298.15 K (cal/mol K): 28.478
Atomization energy at 0 K (kcal/mol): -1720.4834684031
Atomization energy at 298.15 K (kcal/mol): -1731.09025303
Atomization enthalpy at 298.15 K (kcal/mol): -1740.573169038
Atomization free energy at 298.15 K (kcal/mol): -1604.05733107