Molecule SMILES: CC1OCC2CCC=C12
Rotational constants A, B, C (GHz): 2.85519, 1.49245, 1.07999
Dipole moment mu (Debye): 1.4922
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1168.79
Zero-point vibrational energy (Hartree): 0.1846
Internal energy at 0 K (Hartree): -387.11037
Internal energy at 298.15 K (Hartree): -387.102234
Enthalpy at 298.15 K (Hartree): -387.10129
Free energy at 298.15 K (Hartree): -387.143124
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -2050.912137551
Atomization energy at 298.15 K (kcal/mol): -2064.471352023
Atomization enthalpy at 298.15 K (kcal/mol): -2076.326252051
Atomization free energy at 298.15 K (kcal/mol): -1908.839707388