Molecule SMILES: O=C1C2C[NH2+]C2[C-]1C#N
Rotational constants A, B, C (GHz): 3.03894, 1.07674, 0.95743
Dipole moment mu (Debye): 5.6681
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1246.1051
Zero-point vibrational energy (Hartree): 0.112645
Internal energy at 0 K (Hartree): -416.809427
Internal energy at 298.15 K (Hartree): -416.800686
Enthalpy at 298.15 K (Hartree): -416.799741
Free energy at 298.15 K (Hartree): -416.843629
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1565.5445937041
Atomization energy at 298.15 K (kcal/mol): -1573.3915937491
Atomization enthalpy at 298.15 K (kcal/mol): -1581.687890238
Atomization free energy at 298.15 K (kcal/mol): -1463.877468051