Molecule SMILES: O=COC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.2776, 1.10374, 1.04201
Dipole moment mu (Debye): 4.1926
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1164.5444
Zero-point vibrational energy (Hartree): 0.136076
Internal energy at 0 K (Hartree): -421.81153
Internal energy at 298.15 K (Hartree): -421.804049
Enthalpy at 298.15 K (Hartree): -421.803105
Free energy at 298.15 K (Hartree): -421.843993
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1727.3967350561
Atomization energy at 298.15 K (kcal/mol): -1737.8121294381
Atomization enthalpy at 298.15 K (kcal/mol): -1747.295045446
Atomization free energy at 298.15 K (kcal/mol): -1611.627599646