Molecule SMILES: OC1CC2CC1CC=C2
Rotational constants A, B, C (GHz): 2.2166, 1.89301, 1.61542
Dipole moment mu (Debye): 1.4761
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 978.1366
Zero-point vibrational energy (Hartree): 0.186711
Internal energy at 0 K (Hartree): -387.115553
Internal energy at 298.15 K (Hartree): -387.108216
Enthalpy at 298.15 K (Hartree): -387.107272
Free energy at 298.15 K (Hartree): -387.146995
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -2054.164516698
Atomization energy at 298.15 K (kcal/mol): -2068.2251108611
Atomization enthalpy at 298.15 K (kcal/mol): -2080.080010889
Atomization free energy at 298.15 K (kcal/mol): -1911.268794727