Molecule SMILES: OC12C3CC1CCC2C3
Rotational constants A, B, C (GHz): 2.14923, 1.82082, 1.7596
Dipole moment mu (Debye): 1.3108
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 976.943
Zero-point vibrational energy (Hartree): 0.184775
Internal energy at 0 K (Hartree): -387.079735
Internal energy at 298.15 K (Hartree): -387.072071
Enthalpy at 298.15 K (Hartree): -387.071127
Free energy at 298.15 K (Hartree): -387.111546
Heat capacity at 298.15 K (cal/mol K): 31.47
Atomization energy at 0 K (kcal/mol): -2031.6883993361
Atomization energy at 298.15 K (kcal/mol): -2045.5437980561
Atomization enthalpy at 298.15 K (kcal/mol): -2057.398698084
Atomization free energy at 298.15 K (kcal/mol): -1889.024228186