Molecule SMILES: CCC12OCC1(O)C2C
Rotational constants A, B, C (GHz): 2.14282, 1.48559, 1.1387
Dipole moment mu (Debye): 2.0476
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1201.828
Zero-point vibrational energy (Hartree): 0.18011
Internal energy at 0 K (Hartree): -424.18719
Internal energy at 298.15 K (Hartree): -424.177292
Enthalpy at 298.15 K (Hartree): -424.176348
Free energy at 298.15 K (Hartree): -424.221737
Heat capacity at 298.15 K (cal/mol K): 36.747
Atomization energy at 0 K (kcal/mol): -1962.4415261681
Atomization energy at 298.15 K (kcal/mol): -1974.8944422731
Atomization enthalpy at 298.15 K (kcal/mol): -1986.749342301
Atomization free energy at 298.15 K (kcal/mol): -1821.23819597