Molecule SMILES: CC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 6.56132, 1.82095, 1.75114
Dipole moment mu (Debye): 1.5529
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 795.7389
Zero-point vibrational energy (Hartree): 0.147643
Internal energy at 0 K (Hartree): -309.691365
Internal energy at 298.15 K (Hartree): -309.684336
Enthalpy at 298.15 K (Hartree): -309.683392
Free energy at 298.15 K (Hartree): -309.7224
Heat capacity at 298.15 K (cal/mol K): 26.682
Atomization energy at 0 K (kcal/mol): -1596.0214508161
Atomization energy at 298.15 K (kcal/mol): -1606.719851757
Atomization enthalpy at 298.15 K (kcal/mol): -1616.204022783
Atomization free energy at 298.15 K (kcal/mol): -1484.495531264