Molecule SMILES: O=CC1(OC2CC12)C=O
Rotational constants A, B, C (GHz): 2.3482, 1.6923, 1.2511
Dipole moment mu (Debye): 2.9791
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1007.2289
Zero-point vibrational energy (Hartree): 0.109327
Internal energy at 0 K (Hartree): -457.72143
Internal energy at 298.15 K (Hartree): -457.713256
Enthalpy at 298.15 K (Hartree): -457.712312
Free energy at 298.15 K (Hartree): -457.754637
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1534.5249413071
Atomization energy at 298.15 K (kcal/mol): -1542.727738955
Atomization enthalpy at 298.15 K (kcal/mol): -1551.024662953
Atomization free energy at 298.15 K (kcal/mol): -1432.337610693