Molecule SMILES: N=C1OCCNC1C#N
Rotational constants A, B, C (GHz): 1.99951, 1.79113, 1.32163
Dipole moment mu (Debye): 4.6504
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1020.505
Zero-point vibrational energy (Hartree): 0.12679
Internal energy at 0 K (Hartree): -434.071599
Internal energy at 298.15 K (Hartree): -434.063539
Enthalpy at 298.15 K (Hartree): -434.062595
Free energy at 298.15 K (Hartree): -434.104943
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1581.113091994
Atomization energy at 298.15 K (kcal/mol): -1590.275350903
Atomization enthalpy at 298.15 K (kcal/mol): -1599.165270906
Atomization free energy at 298.15 K (kcal/mol): -1471.913975814