Molecule SMILES: CC12OC3C1C3(O)C=C2
Rotational constants A, B, C (GHz): 3.45877, 1.57382, 1.37105
Dipole moment mu (Debye): 0.3709
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 971.132
Zero-point vibrational energy (Hartree): 0.134541
Internal energy at 0 K (Hartree): -421.778401
Internal energy at 298.15 K (Hartree): -421.770841
Enthalpy at 298.15 K (Hartree): -421.769897
Free energy at 298.15 K (Hartree): -421.809655
Heat capacity at 298.15 K (cal/mol K): 31.009
Atomization energy at 0 K (kcal/mol): -1706.607989395
Atomization energy at 298.15 K (kcal/mol): -1716.9738105661
Atomization enthalpy at 298.15 K (kcal/mol): -1726.456726574
Atomization free energy at 298.15 K (kcal/mol): -1590.0801956041