Molecule SMILES: N=C1NC(CCO1)C#N
Rotational constants A, B, C (GHz): 2.62727, 1.41346, 1.14991
Dipole moment mu (Debye): 4.0264
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1084.1521
Zero-point vibrational energy (Hartree): 0.126933
Internal energy at 0 K (Hartree): -434.094799
Internal energy at 298.15 K (Hartree): -434.086888
Enthalpy at 298.15 K (Hartree): -434.085944
Free energy at 298.15 K (Hartree): -434.127783
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1595.671300794
Atomization energy at 298.15 K (kcal/mol): -1604.927058544
Atomization enthalpy at 298.15 K (kcal/mol): -1613.816978547
Atomization free energy at 298.15 K (kcal/mol): -1486.246281374