Molecule SMILES: C1CC12CN(C2)CC#N
Rotational constants A, B, C (GHz): 5.13496, 0.8197, 0.76873
Dipole moment mu (Debye): 4.4158
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1489.3783
Zero-point vibrational energy (Hartree): 0.159274
Internal energy at 0 K (Hartree): -382.037055
Internal energy at 298.15 K (Hartree): -382.028407
Enthalpy at 298.15 K (Hartree): -382.027463
Free energy at 298.15 K (Hartree): -382.070993
Heat capacity at 298.15 K (cal/mol K): 32.125
Atomization energy at 0 K (kcal/mol): -1844.373825291
Atomization energy at 298.15 K (kcal/mol): -1855.834022158
Atomization enthalpy at 298.15 K (kcal/mol): -1866.502930176
Atomization free energy at 298.15 K (kcal/mol): -1716.05513739