Molecule SMILES: OCC12CCC1C(O)C2
Rotational constants A, B, C (GHz): 2.85147, 1.20814, 1.0029
Dipole moment mu (Debye): 2.2947
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1244.4794
Zero-point vibrational energy (Hartree): 0.182283
Internal energy at 0 K (Hartree): -424.191099
Internal energy at 298.15 K (Hartree): -424.18195
Enthalpy at 298.15 K (Hartree): -424.181006
Free energy at 298.15 K (Hartree): -424.225042
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -1964.8944588491
Atomization energy at 298.15 K (kcal/mol): -1977.8173791951
Atomization enthalpy at 298.15 K (kcal/mol): -1989.672279223
Atomization free energy at 298.15 K (kcal/mol): -1823.312113215