Molecule SMILES: CC1(O)COC1CCO
Rotational constants A, B, C (GHz): 3.03593, 0.86815, 0.80057
Dipole moment mu (Debye): 1.3537
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1518.5067
Zero-point vibrational energy (Hartree): 0.179883
Internal energy at 0 K (Hartree): -461.337448
Internal energy at 298.15 K (Hartree): -461.327092
Enthalpy at 298.15 K (Hartree): -461.326148
Free energy at 298.15 K (Hartree): -461.373116
Heat capacity at 298.15 K (cal/mol K): 37.516
Atomization energy at 0 K (kcal/mol): -1920.0539207271
Atomization energy at 298.15 K (kcal/mol): -1932.218810201
Atomization enthalpy at 298.15 K (kcal/mol): -1944.073710229
Atomization free energy at 298.15 K (kcal/mol): -1779.298004446