Molecule SMILES: OC1C2C3C4C2C1C34O
Rotational constants A, B, C (GHz): 3.46405, 1.54062, 1.34874
Dipole moment mu (Debye): 0.7985
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 962.9223
Zero-point vibrational energy (Hartree): 0.136041
Internal energy at 0 K (Hartree): -421.734505
Internal energy at 298.15 K (Hartree): -421.727394
Enthalpy at 298.15 K (Hartree): -421.72645
Free energy at 298.15 K (Hartree): -421.765551
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1679.0628543311
Atomization energy at 298.15 K (kcal/mol): -1689.710427043
Atomization enthalpy at 298.15 K (kcal/mol): -1699.193343051
Atomization free energy at 298.15 K (kcal/mol): -1562.404538668