Molecule SMILES: CNC1C(O)C1C#N
Rotational constants A, B, C (GHz): 3.0934, 1.56748, 1.37436
Dipole moment mu (Debye): 3.8735
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 966.2468
Zero-point vibrational energy (Hartree): 0.129956
Internal energy at 0 K (Hartree): -379.899092
Internal energy at 298.15 K (Hartree): -379.890511
Enthalpy at 298.15 K (Hartree): -379.889567
Free energy at 298.15 K (Hartree): -379.932425
Heat capacity at 298.15 K (cal/mol K): 30.442
Atomization energy at 0 K (kcal/mol): -1525.315619223
Atomization energy at 298.15 K (kcal/mol): -1534.150945943
Atomization enthalpy at 298.15 K (kcal/mol): -1543.041493455
Atomization free energy at 298.15 K (kcal/mol): -1418.859344882