Molecule SMILES: CC1C2CC3C2OC13C
Rotational constants A, B, C (GHz): 2.17547, 2.13783, 1.50794
Dipole moment mu (Debye): 1.5186
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 991.587
Zero-point vibrational energy (Hartree): 0.183459
Internal energy at 0 K (Hartree): -387.059761
Internal energy at 298.15 K (Hartree): -387.051952
Enthalpy at 298.15 K (Hartree): -387.051008
Free energy at 298.15 K (Hartree): -387.091424
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -2019.15453457
Atomization energy at 298.15 K (kcal/mol): -2032.9189444851
Atomization enthalpy at 298.15 K (kcal/mol): -2044.773844513
Atomization free energy at 298.15 K (kcal/mol): -1876.3974920881