Molecule SMILES: ON=C1CCC2C(O)C12
Rotational constants A, B, C (GHz): 2.97132, 1.24441, 1.13974
Dipole moment mu (Debye): 0.7952
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1137.3402
Zero-point vibrational energy (Hartree): 0.148081
Internal energy at 0 K (Hartree): -439.041376
Internal energy at 298.15 K (Hartree): -439.033093
Enthalpy at 298.15 K (Hartree): -439.032149
Free energy at 298.15 K (Hartree): -439.074182
Heat capacity at 298.15 K (cal/mol K): 32.074
Atomization energy at 0 K (kcal/mol): -1722.6803774121
Atomization energy at 298.15 K (kcal/mol): -1733.480434811
Atomization enthalpy at 298.15 K (kcal/mol): -1743.556346824
Atomization free energy at 298.15 K (kcal/mol): -1600.132889784