Molecule SMILES: C1CC2C1C=C1CCC21
Rotational constants A, B, C (GHz): 3.37609, 1.49088, 1.26477
Dipole moment mu (Debye): 0.4332
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1074.6877
Zero-point vibrational energy (Hartree): 0.18555
Internal energy at 0 K (Hartree): -349.928313
Internal energy at 298.15 K (Hartree): -349.92112
Enthalpy at 298.15 K (Hartree): -349.920176
Free energy at 298.15 K (Hartree): -349.959737
Heat capacity at 298.15 K (cal/mol K): 29.988
Atomization energy at 0 K (kcal/mol): -2073.345584301
Atomization energy at 298.15 K (kcal/mol): -2087.497167269
Atomization enthalpy at 298.15 K (kcal/mol): -2099.352067297
Atomization free energy at 298.15 K (kcal/mol): -1930.6945908401