Molecule SMILES: CC1CC2(C)CC2C1C
Rotational constants A, B, C (GHz): 2.54083, 1.3794, 1.05336
Dipole moment mu (Debye): 0.2759
Isotropic polarizability alpha (Bohr^3): 91.83
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1287.3276
Zero-point vibrational energy (Hartree): 0.229417
Internal energy at 0 K (Hartree): -352.368157
Internal energy at 298.15 K (Hartree): -352.358596
Enthalpy at 298.15 K (Hartree): -352.357652
Free energy at 298.15 K (Hartree): -352.401805
Heat capacity at 298.15 K (cal/mol K): 38.112
Atomization energy at 0 K (kcal/mol): -2348.666413069
Atomization energy at 298.15 K (kcal/mol): -2364.8862657011
Atomization enthalpy at 298.15 K (kcal/mol): -2379.113149749
Atomization free energy at 298.15 K (kcal/mol): -2180.6690760801