Molecule SMILES: CC1C=CCC2CC12O
Rotational constants A, B, C (GHz): 2.19898, 1.81313, 1.20302
Dipole moment mu (Debye): 1.0815
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1106.9173
Zero-point vibrational energy (Hartree): 0.182963
Internal energy at 0 K (Hartree): -387.09577
Internal energy at 298.15 K (Hartree): -387.087179
Enthalpy at 298.15 K (Hartree): -387.086235
Free energy at 298.15 K (Hartree): -387.128353
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -2041.7505061511
Atomization energy at 298.15 K (kcal/mol): -2055.0242040281
Atomization enthalpy at 298.15 K (kcal/mol): -2066.879104056
Atomization free energy at 298.15 K (kcal/mol): -1899.5707719491