Molecule SMILES: OCC1C2CCC1C2O
Rotational constants A, B, C (GHz): 2.41269, 1.34709, 1.09968
Dipole moment mu (Debye): 2.5449
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1193.4966
Zero-point vibrational energy (Hartree): 0.183907
Internal energy at 0 K (Hartree): -424.200539
Internal energy at 298.15 K (Hartree): -424.191864
Enthalpy at 298.15 K (Hartree): -424.190919
Free energy at 298.15 K (Hartree): -424.233808
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1970.8181438091
Atomization energy at 298.15 K (kcal/mol): -1984.038503421
Atomization enthalpy at 298.15 K (kcal/mol): -1995.89277594
Atomization free energy at 298.15 K (kcal/mol): -1828.812857109