Molecule SMILES: OC1C2CC1C=CCC2
Rotational constants A, B, C (GHz): 2.74711, 1.51753, 1.23861
Dipole moment mu (Debye): 0.9946
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1093.0233
Zero-point vibrational energy (Hartree): 0.185192
Internal energy at 0 K (Hartree): -387.083655
Internal energy at 298.15 K (Hartree): -387.075786
Enthalpy at 298.15 K (Hartree): -387.074842
Free energy at 298.15 K (Hartree): -387.115505
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -2034.1482346161
Atomization energy at 298.15 K (kcal/mol): -2047.874993991
Atomization enthalpy at 298.15 K (kcal/mol): -2059.729894019
Atomization free energy at 298.15 K (kcal/mol): -1891.5085363171