Molecule SMILES: CC12CC=CCC1CO2
Rotational constants A, B, C (GHz): 2.45983, 1.68838, 1.39493
Dipole moment mu (Debye): 1.7132
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1050.2035
Zero-point vibrational energy (Hartree): 0.183722
Internal energy at 0 K (Hartree): -387.097002
Internal energy at 298.15 K (Hartree): -387.088829
Enthalpy at 298.15 K (Hartree): -387.087885
Free energy at 298.15 K (Hartree): -387.129423
Heat capacity at 298.15 K (cal/mol K): 32.453
Atomization energy at 0 K (kcal/mol): -2042.523597239
Atomization energy at 298.15 K (kcal/mol): -2056.0595938781
Atomization enthalpy at 298.15 K (kcal/mol): -2067.914493906
Atomization free energy at 298.15 K (kcal/mol): -1900.242206579