Molecule SMILES: CC1C=C2CCC3C1C23
Rotational constants A, B, C (GHz): 2.93478, 1.59242, 1.46368
Dipole moment mu (Debye): 0.5362
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1025.8359
Zero-point vibrational energy (Hartree): 0.185227
Internal energy at 0 K (Hartree): -349.923593
Internal energy at 298.15 K (Hartree): -349.916239
Enthalpy at 298.15 K (Hartree): -349.915294
Free energy at 298.15 K (Hartree): -349.95495
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -2070.383741821
Atomization energy at 298.15 K (kcal/mol): -2084.4342958401
Atomization enthalpy at 298.15 K (kcal/mol): -2096.288568359
Atomization free energy at 298.15 K (kcal/mol): -1927.6907052571