Molecule SMILES: CCC12CC1CCCC2
Rotational constants A, B, C (GHz): 2.90239, 1.19705, 1.00769
Dipole moment mu (Debye): 0.1802
Isotropic polarizability alpha (Bohr^3): 92.07
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1336.0186
Zero-point vibrational energy (Hartree): 0.231463
Internal energy at 0 K (Hartree): -352.3723
Internal energy at 298.15 K (Hartree): -352.363275
Enthalpy at 298.15 K (Hartree): -352.362331
Free energy at 298.15 K (Hartree): -352.405638
Heat capacity at 298.15 K (cal/mol K): 36.202
Atomization energy at 0 K (kcal/mol): -2351.266182856
Atomization energy at 298.15 K (kcal/mol): -2367.8223803121
Atomization enthalpy at 298.15 K (kcal/mol): -2382.04926436
Atomization free energy at 298.15 K (kcal/mol): -2183.0743180771