Molecule SMILES: N=C1OCC1NCC#N
Rotational constants A, B, C (GHz): 3.87258, 0.86441, 0.75619
Dipole moment mu (Debye): 4.6828
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1437.8566
Zero-point vibrational energy (Hartree): 0.124979
Internal energy at 0 K (Hartree): -434.053991
Internal energy at 298.15 K (Hartree): -434.045429
Enthalpy at 298.15 K (Hartree): -434.044485
Free energy at 298.15 K (Hartree): -434.088325
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1570.063913522
Atomization energy at 298.15 K (kcal/mol): -1578.9111629131
Atomization enthalpy at 298.15 K (kcal/mol): -1587.801082916
Atomization free energy at 298.15 K (kcal/mol): -1461.486031252