Molecule SMILES: CCC12CC1NC2C#N
Rotational constants A, B, C (GHz): 1.98299, 1.63601, 1.08613
Dipole moment mu (Debye): 4.9739
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1173.9613
Zero-point vibrational energy (Hartree): 0.159472
Internal energy at 0 K (Hartree): -382.038816
Internal energy at 298.15 K (Hartree): -382.029978
Enthalpy at 298.15 K (Hartree): -382.029033
Free energy at 298.15 K (Hartree): -382.072666
Heat capacity at 298.15 K (cal/mol K): 32.987
Atomization energy at 0 K (kcal/mol): -1845.47886864
Atomization energy at 298.15 K (kcal/mol): -1856.8198387971
Atomization enthalpy at 298.15 K (kcal/mol): -1867.488119306
Atomization free energy at 298.15 K (kcal/mol): -1717.1049599471