Molecule SMILES: CCC1C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.65946, 1.39045, 1.32949
Dipole moment mu (Debye): 1.7944
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1117.2978
Zero-point vibrational energy (Hartree): 0.18407
Internal energy at 0 K (Hartree): -387.080028
Internal energy at 298.15 K (Hartree): -387.071963
Enthalpy at 298.15 K (Hartree): -387.071019
Free energy at 298.15 K (Hartree): -387.112623
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -2031.8722594731
Atomization energy at 298.15 K (kcal/mol): -2045.4760270841
Atomization enthalpy at 298.15 K (kcal/mol): -2057.330927112
Atomization free energy at 298.15 K (kcal/mol): -1889.7000553791