Molecule SMILES: N=C1OCCN1CC#N
Rotational constants A, B, C (GHz): 2.81965, 1.30271, 1.05297
Dipole moment mu (Debye): 4.4693
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1139.4607
Zero-point vibrational energy (Hartree): 0.126306
Internal energy at 0 K (Hartree): -434.094944
Internal energy at 298.15 K (Hartree): -434.086768
Enthalpy at 298.15 K (Hartree): -434.085824
Free energy at 298.15 K (Hartree): -434.128606
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1595.762289599
Atomization energy at 298.15 K (kcal/mol): -1604.8517574641
Atomization enthalpy at 298.15 K (kcal/mol): -1613.741677467
Atomization free energy at 298.15 K (kcal/mol): -1486.762721281