Molecule SMILES: OCC1C2CC1OC2
Rotational constants A, B, C (GHz): 4.44367, 1.47395, 1.41553
Dipole moment mu (Debye): 2.2923
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 942.1214
Zero-point vibrational energy (Hartree): 0.155408
Internal energy at 0 K (Hartree): -384.903149
Internal energy at 298.15 K (Hartree): -384.896026
Enthalpy at 298.15 K (Hartree): -384.895082
Free energy at 298.15 K (Hartree): -384.934651
Heat capacity at 298.15 K (cal/mol K): 27.643
Atomization energy at 0 K (kcal/mol): -1688.393913161
Atomization energy at 298.15 K (kcal/mol): -1699.921881
Atomization enthalpy at 298.15 K (kcal/mol): -1709.998420522
Atomization free energy at 298.15 K (kcal/mol): -1567.777898235