Molecule SMILES: CCC12CCC1O2
Rotational constants A, B, C (GHz): 5.65199, 1.99236, 1.77494
Dipole moment mu (Debye): 1.7879
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 778.9352
Zero-point vibrational energy (Hartree): 0.147918
Internal energy at 0 K (Hartree): -309.689612
Internal energy at 298.15 K (Hartree): -309.682542
Enthalpy at 298.15 K (Hartree): -309.681597
Free energy at 298.15 K (Hartree): -309.720655
Heat capacity at 298.15 K (cal/mol K): 26.395
Atomization energy at 0 K (kcal/mol): -1594.921427539
Atomization energy at 298.15 K (kcal/mol): -1605.5941006111
Atomization enthalpy at 298.15 K (kcal/mol): -1615.077644128
Atomization free energy at 298.15 K (kcal/mol): -1483.4005280591