Molecule SMILES: C1CC2C3CCC2C1C3
Rotational constants A, B, C (GHz): 3.04313, 1.64867, 1.62732
Dipole moment mu (Debye): 0.0908
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3546
Electronic spatial extent r2 (Bohr^2): 990.7654
Zero-point vibrational energy (Hartree): 0.212239
Internal energy at 0 K (Hartree): -351.195394
Internal energy at 298.15 K (Hartree): -351.188733
Enthalpy at 298.15 K (Hartree): -351.187788
Free energy at 298.15 K (Hartree): -351.22593
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -2240.5986956161
Atomization energy at 298.15 K (kcal/mol): -2256.8612188601
Atomization enthalpy at 298.15 K (kcal/mol): -2269.901483389
Atomization free energy at 298.15 K (kcal/mol): -2084.0195123911