Molecule SMILES: C1C2CC1C21CCOC1
Rotational constants A, B, C (GHz): 3.65996, 1.36061, 1.15793
Dipole moment mu (Debye): 1.4729
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1117.0146
Zero-point vibrational energy (Hartree): 0.185463
Internal energy at 0 K (Hartree): -387.038252
Internal energy at 298.15 K (Hartree): -387.030932
Enthalpy at 298.15 K (Hartree): -387.029988
Free energy at 298.15 K (Hartree): -387.070236
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -2005.6574434891
Atomization energy at 298.15 K (kcal/mol): -2019.7287053051
Atomization enthalpy at 298.15 K (kcal/mol): -2031.583605333
Atomization free energy at 298.15 K (kcal/mol): -1863.1018313961