Molecule SMILES: CCC12CC1C=CCC2
Rotational constants A, B, C (GHz): 3.14362, 1.2392, 1.0386
Dipole moment mu (Debye): 0.3752
Isotropic polarizability alpha (Bohr^3): 90.74
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1266.8537
Zero-point vibrational energy (Hartree): 0.207649
Internal energy at 0 K (Hartree): -351.168744
Internal energy at 298.15 K (Hartree): -351.16005
Enthalpy at 298.15 K (Hartree): -351.159106
Free energy at 298.15 K (Hartree): -351.201705
Heat capacity at 298.15 K (cal/mol K): 34.786
Atomization energy at 0 K (kcal/mol): -2223.875580766
Atomization energy at 298.15 K (kcal/mol): -2238.8623782131
Atomization enthalpy at 298.15 K (kcal/mol): -2251.903270251
Atomization free energy at 298.15 K (kcal/mol): -2068.8181068661