Molecule SMILES: CC1C2CC1(C)C21CN1
Rotational constants A, B, C (GHz): 2.65561, 1.41393, 1.25344
Dipole moment mu (Debye): 1.4023
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1152.11
Zero-point vibrational energy (Hartree): 0.194159
Internal energy at 0 K (Hartree): -367.139119
Internal energy at 298.15 K (Hartree): -367.130268
Enthalpy at 298.15 K (Hartree): -367.129324
Free energy at 298.15 K (Hartree): -367.171926
Heat capacity at 298.15 K (cal/mol K): 35.062
Atomization energy at 0 K (kcal/mol): -2056.6814552971
Atomization energy at 298.15 K (kcal/mol): -2070.6805535781
Atomization enthalpy at 298.15 K (kcal/mol): -2083.128449611
Atomization free energy at 298.15 K (kcal/mol): -1907.9047189781