Molecule SMILES: CC1=CCC2OC2CC1
Rotational constants A, B, C (GHz): 3.14766, 1.27147, 0.98933
Dipole moment mu (Debye): 2.0149
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1243.1951
Zero-point vibrational energy (Hartree): 0.18377
Internal energy at 0 K (Hartree): -387.088773
Internal energy at 298.15 K (Hartree): -387.080428
Enthalpy at 298.15 K (Hartree): -387.079484
Free energy at 298.15 K (Hartree): -387.121435
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -2037.3598256781
Atomization energy at 298.15 K (kcal/mol): -2050.7878907691
Atomization enthalpy at 298.15 K (kcal/mol): -2062.642790797
Atomization free energy at 298.15 K (kcal/mol): -1895.2296646871