Molecule SMILES: CCC12CCC=C1CO2
Rotational constants A, B, C (GHz): 2.46393, 1.6071, 1.17813
Dipole moment mu (Debye): 1.3496
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1137.1601
Zero-point vibrational energy (Hartree): 0.183081
Internal energy at 0 K (Hartree): -387.066343
Internal energy at 298.15 K (Hartree): -387.057892
Enthalpy at 298.15 K (Hartree): -387.056947
Free energy at 298.15 K (Hartree): -387.0991
Heat capacity at 298.15 K (cal/mol K): 33.102
Atomization energy at 0 K (kcal/mol): -2023.2847988081
Atomization energy at 298.15 K (kcal/mol): -2036.6463479451
Atomization enthalpy at 298.15 K (kcal/mol): -2048.500620464
Atomization free energy at 298.15 K (kcal/mol): -1881.2142511721