Molecule SMILES: OCC1CC2CC1C2O
Rotational constants A, B, C (GHz): 3.27781, 1.09402, 1.00542
Dipole moment mu (Debye): 0.8313
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1261.4766
Zero-point vibrational energy (Hartree): 0.183738
Internal energy at 0 K (Hartree): -424.201108
Internal energy at 298.15 K (Hartree): -424.192488
Enthalpy at 298.15 K (Hartree): -424.191544
Free energy at 298.15 K (Hartree): -424.234199
Heat capacity at 298.15 K (cal/mol K): 33.765
Atomization energy at 0 K (kcal/mol): -1971.17519643
Atomization energy at 298.15 K (kcal/mol): -1984.4300690371
Atomization enthalpy at 298.15 K (kcal/mol): -1996.284969065
Atomization free energy at 298.15 K (kcal/mol): -1829.0582131281