Molecule SMILES: C1CC(C1)C1C2CC1C2
Rotational constants A, B, C (GHz): 4.26982, 0.96569, 0.9289
Dipole moment mu (Debye): 0.0916
Isotropic polarizability alpha (Bohr^3): 90.75
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3707
Electronic spatial extent r2 (Bohr^2): 1390.1461
Zero-point vibrational energy (Hartree): 0.208393
Internal energy at 0 K (Hartree): -351.091421
Internal energy at 298.15 K (Hartree): -351.083522
Enthalpy at 298.15 K (Hartree): -351.082577
Free energy at 298.15 K (Hartree): -351.124379
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -2175.3547023591
Atomization energy at 298.15 K (kcal/mol): -2190.8403694611
Atomization enthalpy at 298.15 K (kcal/mol): -2203.88063399
Atomization free energy at 298.15 K (kcal/mol): -2020.295345932