Molecule SMILES: CC1C2(C)CC2C11CC1
Rotational constants A, B, C (GHz): 2.55864, 1.39845, 1.19301
Dipole moment mu (Debye): 0.3853
Isotropic polarizability alpha (Bohr^3): 90.39
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1199.6859
Zero-point vibrational energy (Hartree): 0.204986
Internal energy at 0 K (Hartree): -351.122689
Internal energy at 298.15 K (Hartree): -351.113492
Enthalpy at 298.15 K (Hartree): -351.112548
Free energy at 298.15 K (Hartree): -351.155882
Heat capacity at 298.15 K (cal/mol K): 36.478
Atomization energy at 0 K (kcal/mol): -2194.975653771
Atomization energy at 298.15 K (kcal/mol): -2209.6468141911
Atomization enthalpy at 298.15 K (kcal/mol): -2222.687706229
Atomization free energy at 298.15 K (kcal/mol): -2040.0637619591