Molecule SMILES: CCCC1C2CC1CC2
Rotational constants A, B, C (GHz): 3.99602, 0.84598, 0.82486
Dipole moment mu (Debye): 0.0903
Isotropic polarizability alpha (Bohr^3): 92.85
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.367
Electronic spatial extent r2 (Bohr^2): 1581.3336
Zero-point vibrational energy (Hartree): 0.231409
Internal energy at 0 K (Hartree): -352.355912
Internal energy at 298.15 K (Hartree): -352.346979
Enthalpy at 298.15 K (Hartree): -352.346035
Free energy at 298.15 K (Hartree): -352.389907
Heat capacity at 298.15 K (cal/mol K): 35.222
Atomization energy at 0 K (kcal/mol): -2340.982565364
Atomization energy at 298.15 K (kcal/mol): -2357.5964936481
Atomization enthalpy at 298.15 K (kcal/mol): -2371.823377696
Atomization free energy at 298.15 K (kcal/mol): -2173.2029739981