Molecule SMILES: CC1C2NC2C1CC#N
Rotational constants A, B, C (GHz): 3.17514, 1.18417, 0.99832
Dipole moment mu (Debye): 5.1586
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1212.9126
Zero-point vibrational energy (Hartree): 0.160018
Internal energy at 0 K (Hartree): -382.044321
Internal energy at 298.15 K (Hartree): -382.035741
Enthalpy at 298.15 K (Hartree): -382.034797
Free energy at 298.15 K (Hartree): -382.077744
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1848.9333056851
Atomization energy at 298.15 K (kcal/mol): -1860.436173164
Atomization enthalpy at 298.15 K (kcal/mol): -1871.105081182
Atomization free energy at 298.15 K (kcal/mol): -1720.291450649