Molecule SMILES: CC12CCC(CO1)C=C2
Rotational constants A, B, C (GHz): 2.61401, 1.6903, 1.67419
Dipole moment mu (Debye): 1.3796
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 982.0426
Zero-point vibrational energy (Hartree): 0.184983
Internal energy at 0 K (Hartree): -387.111954
Internal energy at 298.15 K (Hartree): -387.104319
Enthalpy at 298.15 K (Hartree): -387.103375
Free energy at 298.15 K (Hartree): -387.143345
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -2051.9061118071
Atomization energy at 298.15 K (kcal/mol): -2065.7797082881
Atomization enthalpy at 298.15 K (kcal/mol): -2077.634608316
Atomization free energy at 298.15 K (kcal/mol): -1908.9783868771