Molecule SMILES: CC1C2CC2C2(O)CC12
Rotational constants A, B, C (GHz): 2.63104, 1.58391, 1.24929
Dipole moment mu (Debye): 1.0489
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1090.8115
Zero-point vibrational energy (Hartree): 0.183145
Internal energy at 0 K (Hartree): -387.068025
Internal energy at 298.15 K (Hartree): -387.059789
Enthalpy at 298.15 K (Hartree): -387.058845
Free energy at 298.15 K (Hartree): -387.100086
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -2024.340268946
Atomization energy at 298.15 K (kcal/mol): -2037.8367325181
Atomization enthalpy at 298.15 K (kcal/mol): -2049.691632546
Atomization free energy at 298.15 K (kcal/mol): -1881.832975046