Molecule SMILES: C1CC11OC2CCC2=C1
Rotational constants A, B, C (GHz): 4.43112, 1.23445, 1.10828
Dipole moment mu (Debye): 1.3352
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1147.7892
Zero-point vibrational energy (Hartree): 0.159821
Internal energy at 0 K (Hartree): -385.846483
Internal energy at 298.15 K (Hartree): -385.839021
Enthalpy at 298.15 K (Hartree): -385.838077
Free energy at 298.15 K (Hartree): -385.878311
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1885.663289982
Atomization energy at 298.15 K (kcal/mol): -1897.868340032
Atomization enthalpy at 298.15 K (kcal/mol): -1908.53724805
Atomization free energy at 298.15 K (kcal/mol): -1756.380748257