Molecule SMILES: C1C2CC1CC2
Rotational constants A, B, C (GHz): 5.27135, 4.42599, 3.97117
Dipole moment mu (Debye): 0.047
Isotropic polarizability alpha (Bohr^3): 59.48
HOMO energy (Hartree): -0.2957
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3879
Electronic spatial extent r2 (Bohr^2): 471.6447
Zero-point vibrational energy (Hartree): 0.146796
Internal energy at 0 K (Hartree): -234.491176
Internal energy at 298.15 K (Hartree): -234.486445
Enthalpy at 298.15 K (Hartree): -234.485501
Free energy at 298.15 K (Hartree): -234.518869
Heat capacity at 298.15 K (cal/mol K): 19.641
Atomization energy at 0 K (kcal/mol): -1510.924955326
Atomization energy at 298.15 K (kcal/mol): -1522.176819205
Atomization enthalpy at 298.15 K (kcal/mol): -1531.068621735
Atomization free energy at 298.15 K (kcal/mol): -1406.685042773