Molecule SMILES: O=C1CC2CNC12C#N
Rotational constants A, B, C (GHz): 2.16687, 1.82628, 1.23983
Dipole moment mu (Debye): 4.9986
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1012.2444
Zero-point vibrational energy (Hartree): 0.112894
Internal energy at 0 K (Hartree): -416.79052
Internal energy at 298.15 K (Hartree): -416.782783
Enthalpy at 298.15 K (Hartree): -416.781838
Free energy at 298.15 K (Hartree): -416.823038
Heat capacity at 298.15 K (cal/mol K): 28.782
Atomization energy at 0 K (kcal/mol): -1553.6802810411
Atomization energy at 298.15 K (kcal/mol): -1562.157300122
Atomization enthalpy at 298.15 K (kcal/mol): -1570.453596611
Atomization free energy at 298.15 K (kcal/mol): -1450.9564302321