Molecule SMILES: CC1CC2CC2C1
Rotational constants A, B, C (GHz): 5.35561, 2.11745, 1.79515
Dipole moment mu (Debye): 0.2777
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 781.8658
Zero-point vibrational energy (Hartree): 0.173753
Internal energy at 0 K (Hartree): -273.789182
Internal energy at 298.15 K (Hartree): -273.782512
Enthalpy at 298.15 K (Hartree): -273.781568
Free energy at 298.15 K (Hartree): -273.819482
Heat capacity at 298.15 K (cal/mol K): 26.538
Atomization energy at 0 K (kcal/mol): -1793.735731518
Atomization energy at 298.15 K (kcal/mol): -1806.437141187
Atomization enthalpy at 298.15 K (kcal/mol): -1817.107304223
Atomization free energy at 298.15 K (kcal/mol): -1668.633654751