Molecule SMILES: CCC1C=C2CC3C1C23
Rotational constants A, B, C (GHz): 3.86931, 1.18964, 1.10156
Dipole moment mu (Debye): 0.9932
Isotropic polarizability alpha (Bohr^3): 89.76
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1207.5887
Zero-point vibrational energy (Hartree): 0.182996
Internal energy at 0 K (Hartree): -349.857011
Internal energy at 298.15 K (Hartree): -349.849107
Enthalpy at 298.15 K (Hartree): -349.848163
Free energy at 298.15 K (Hartree): -349.889332
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -2028.602937583
Atomization energy at 298.15 K (kcal/mol): -2042.3083616521
Atomization enthalpy at 298.15 K (kcal/mol): -2054.16326168
Atomization free energy at 298.15 K (kcal/mol): -1886.5148196951