Molecule SMILES: C1CC1C1C2CC1C=C2
Rotational constants A, B, C (GHz): 3.93168, 1.1043, 1.085
Dipole moment mu (Debye): 0.3201
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1228.9226
Zero-point vibrational energy (Hartree): 0.184654
Internal energy at 0 K (Hartree): -349.903101
Internal energy at 298.15 K (Hartree): -349.895587
Enthalpy at 298.15 K (Hartree): -349.894642
Free energy at 298.15 K (Hartree): -349.935279
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -2057.524827393
Atomization energy at 298.15 K (kcal/mol): -2071.4749799721
Atomization enthalpy at 298.15 K (kcal/mol): -2083.329252491
Atomization free energy at 298.15 K (kcal/mol): -1915.346975718