Molecule SMILES: N=C1NCC11OC1C#N
Rotational constants A, B, C (GHz): 2.96489, 1.3719, 1.07027
Dipole moment mu (Debye): 6.4328
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1086.7322
Zero-point vibrational energy (Hartree): 0.100604
Internal energy at 0 K (Hartree): -432.831899
Internal energy at 298.15 K (Hartree): -432.823936
Enthalpy at 298.15 K (Hartree): -432.822992
Free energy at 298.15 K (Hartree): -432.864674
Heat capacity at 298.15 K (cal/mol K): 29.008
Atomization energy at 0 K (kcal/mol): -1431.041804608
Atomization energy at 298.15 K (kcal/mol): -1438.487826402
Atomization enthalpy at 298.15 K (kcal/mol): -1446.191754395
Atomization free energy at 298.15 K (kcal/mol): -1334.856597579