Molecule SMILES: CC1C2C(C)CC12C
Rotational constants A, B, C (GHz): 2.84227, 1.8297, 1.39941
Dipole moment mu (Debye): 0.2487
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1025.4775
Zero-point vibrational energy (Hartree): 0.199791
Internal energy at 0 K (Hartree): -313.052401
Internal energy at 298.15 K (Hartree): -313.043567
Enthalpy at 298.15 K (Hartree): -313.042623
Free energy at 298.15 K (Hartree): -313.084878
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -2054.717352127
Atomization energy at 298.15 K (kcal/mol): -2068.7271180611
Atomization enthalpy at 298.15 K (kcal/mol): -2081.175641603
Atomization free energy at 298.15 K (kcal/mol): -1908.483282276