Molecule SMILES: CC1C2C(C#N)C2N1C
Rotational constants A, B, C (GHz): 2.13768, 1.54723, 1.48134
Dipole moment mu (Debye): 3.4924
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1050.456
Zero-point vibrational energy (Hartree): 0.159082
Internal energy at 0 K (Hartree): -382.037175
Internal energy at 298.15 K (Hartree): -382.028358
Enthalpy at 298.15 K (Hartree): -382.027414
Free energy at 298.15 K (Hartree): -382.070277
Heat capacity at 298.15 K (cal/mol K): 33.165
Atomization energy at 0 K (kcal/mol): -1844.449126371
Atomization energy at 298.15 K (kcal/mol): -1855.8032742171
Atomization enthalpy at 298.15 K (kcal/mol): -1866.472182235
Atomization free energy at 298.15 K (kcal/mol): -1715.605840946