Molecule SMILES: OCCC1C2CCC12O
Rotational constants A, B, C (GHz): 3.19667, 0.8934, 0.80991
Dipole moment mu (Debye): 1.1376
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1482.3745
Zero-point vibrational energy (Hartree): 0.181495
Internal energy at 0 K (Hartree): -424.18458
Internal energy at 298.15 K (Hartree): -424.174972
Enthalpy at 298.15 K (Hartree): -424.174028
Free energy at 298.15 K (Hartree): -424.219449
Heat capacity at 298.15 K (cal/mol K): 35.855
Atomization energy at 0 K (kcal/mol): -1960.8037276781
Atomization energy at 298.15 K (kcal/mol): -1973.4386213931
Atomization enthalpy at 298.15 K (kcal/mol): -1985.293521421
Atomization free energy at 298.15 K (kcal/mol): -1819.802455378