Molecule SMILES: C1C2CC3OC(CC13)C2
Rotational constants A, B, C (GHz): 2.44983, 2.09121, 2.01129
Dipole moment mu (Debye): 1.4519
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 878.3739
Zero-point vibrational energy (Hartree): 0.188938
Internal energy at 0 K (Hartree): -387.130921
Internal energy at 298.15 K (Hartree): -387.12492
Enthalpy at 298.15 K (Hartree): -387.123976
Free energy at 298.15 K (Hartree): -387.160762
Heat capacity at 298.15 K (cal/mol K): 27.317
Atomization energy at 0 K (kcal/mol): -2063.8080750101
Atomization energy at 298.15 K (kcal/mol): -2078.707021197
Atomization enthalpy at 298.15 K (kcal/mol): -2090.561921225
Atomization free energy at 298.15 K (kcal/mol): -1919.90771113