Molecule SMILES: O=COC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.57148, 1.28364, 1.25739
Dipole moment mu (Debye): 4.1329
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 990.0506
Zero-point vibrational energy (Hartree): 0.130677
Internal energy at 0 K (Hartree): -383.713064
Internal energy at 298.15 K (Hartree): -383.705998
Enthalpy at 298.15 K (Hartree): -383.705054
Free energy at 298.15 K (Hartree): -383.745914
Heat capacity at 298.15 K (cal/mol K): 26.006
Atomization energy at 0 K (kcal/mol): -1569.45648481
Atomization energy at 298.15 K (kcal/mol): -1579.243115174
Atomization enthalpy at 298.15 K (kcal/mol): -1588.133662686
Atomization free energy at 298.15 K (kcal/mol): -1463.057313788