Molecule SMILES: CC12OC(C=C1)C21CO1
Rotational constants A, B, C (GHz): 2.45933, 1.91922, 1.52934
Dipole moment mu (Debye): 2.8704
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 935.9768
Zero-point vibrational energy (Hartree): 0.134569
Internal energy at 0 K (Hartree): -421.754273
Internal energy at 298.15 K (Hartree): -421.74671
Enthalpy at 298.15 K (Hartree): -421.745766
Free energy at 298.15 K (Hartree): -421.785885
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1691.4674522431
Atomization energy at 298.15 K (kcal/mol): -1701.831390887
Atomization enthalpy at 298.15 K (kcal/mol): -1711.314306895
Atomization free energy at 298.15 K (kcal/mol): -1575.1643066741