Molecule SMILES: O=CC1CC2(OC12)C=O
Rotational constants A, B, C (GHz): 5.11727, 0.9178, 0.84129
Dipole moment mu (Debye): 1.4093
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1299.5914
Zero-point vibrational energy (Hartree): 0.109867
Internal energy at 0 K (Hartree): -457.735674
Internal energy at 298.15 K (Hartree): -457.727439
Enthalpy at 298.15 K (Hartree): -457.726495
Free energy at 298.15 K (Hartree): -457.769315
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1543.4631795031
Atomization energy at 298.15 K (kcal/mol): -1551.627699102
Atomization enthalpy at 298.15 K (kcal/mol): -1559.9246231
Atomization free energy at 298.15 K (kcal/mol): -1441.5481877951