Molecule SMILES: CC1C2C3CC1COC23
Rotational constants A, B, C (GHz): 2.70967, 1.72174, 1.55644
Dipole moment mu (Debye): 1.4605
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 986.2785
Zero-point vibrational energy (Hartree): 0.186057
Internal energy at 0 K (Hartree): -387.098129
Internal energy at 298.15 K (Hartree): -387.090825
Enthalpy at 298.15 K (Hartree): -387.089881
Free energy at 298.15 K (Hartree): -387.129557
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -2043.230799882
Atomization energy at 298.15 K (kcal/mol): -2057.3121018421
Atomization enthalpy at 298.15 K (kcal/mol): -2069.16700187
Atomization free energy at 298.15 K (kcal/mol): -1900.3262927851