Molecule SMILES: NC1C(C#N)C1(N)CO
Rotational constants A, B, C (GHz): 2.38379, 1.25361, 1.04035
Dipole moment mu (Debye): 4.422
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1207.2536
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -435.245002
Internal energy at 298.15 K (Hartree): -435.235081
Enthalpy at 298.15 K (Hartree): -435.234137
Free energy at 298.15 K (Hartree): -435.279568
Heat capacity at 298.15 K (cal/mol K): 36.157
Atomization energy at 0 K (kcal/mol): -1689.582415207
Atomization energy at 298.15 K (kcal/mol): -1699.353985355
Atomization enthalpy at 298.15 K (kcal/mol): -1709.429897368
Atomization free energy at 298.15 K (kcal/mol): -1567.779153253