Molecule SMILES: ON=C1CC2(O)CCC12
Rotational constants A, B, C (GHz): 3.134, 1.18419, 1.01056
Dipole moment mu (Debye): 1.6848
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1204.245
Zero-point vibrational energy (Hartree): 0.14599
Internal energy at 0 K (Hartree): -439.014199
Internal energy at 298.15 K (Hartree): -439.005486
Enthalpy at 298.15 K (Hartree): -439.004542
Free energy at 298.15 K (Hartree): -439.047816
Heat capacity at 298.15 K (cal/mol K): 33.171
Atomization energy at 0 K (kcal/mol): -1705.626565319
Atomization energy at 298.15 K (kcal/mol): -1716.156793848
Atomization enthalpy at 298.15 K (kcal/mol): -1726.232705861
Atomization free energy at 298.15 K (kcal/mol): -1583.58798749