Molecule SMILES: CNC1(C#N)C(N)C1O
Rotational constants A, B, C (GHz): 2.10609, 1.40261, 1.13313
Dipole moment mu (Debye): 3.8232
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1165.1158
Zero-point vibrational energy (Hartree): 0.147265
Internal energy at 0 K (Hartree): -435.238098
Internal energy at 298.15 K (Hartree): -435.22841
Enthalpy at 298.15 K (Hartree): -435.227465
Free energy at 298.15 K (Hartree): -435.272449
Heat capacity at 298.15 K (cal/mol K): 35.461
Atomization energy at 0 K (kcal/mol): -1685.250093071
Atomization energy at 298.15 K (kcal/mol): -1695.167872816
Atomization enthalpy at 298.15 K (kcal/mol): -1705.24315732
Atomization free energy at 298.15 K (kcal/mol): -1563.311916682