Molecule SMILES: CC1C2CC3COC2C13
Rotational constants A, B, C (GHz): 3.53045, 1.51213, 1.42881
Dipole moment mu (Debye): 1.5718
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1013.2597
Zero-point vibrational energy (Hartree): 0.186329
Internal energy at 0 K (Hartree): -387.087037
Internal energy at 298.15 K (Hartree): -387.080035
Enthalpy at 298.15 K (Hartree): -387.07909
Free energy at 298.15 K (Hartree): -387.118029
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -2036.2704700541
Atomization energy at 298.15 K (kcal/mol): -2050.5412797321
Atomization enthalpy at 298.15 K (kcal/mol): -2062.395552251
Atomization free energy at 298.15 K (kcal/mol): -1893.0923690331