Molecule SMILES: OC1CCOC1C1CC1
Rotational constants A, B, C (GHz): 3.05832, 1.20532, 0.99464
Dipole moment mu (Debye): 2.5777
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1265.8176
Zero-point vibrational energy (Hartree): 0.183152
Internal energy at 0 K (Hartree): -424.21313
Internal energy at 298.15 K (Hartree): -424.204252
Enthalpy at 298.15 K (Hartree): -424.203308
Free energy at 298.15 K (Hartree): -424.247095
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1978.719109628
Atomization energy at 298.15 K (kcal/mol): -1991.812084913
Atomization enthalpy at 298.15 K (kcal/mol): -2003.666984941
Atomization free energy at 298.15 K (kcal/mol): -1837.150569192