Molecule SMILES: O=C1C2C3NC2(C#N)C13
Rotational constants A, B, C (GHz): 2.74659, 1.67591, 1.20411
Dipole moment mu (Debye): 4.2191
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 969.9282
Zero-point vibrational energy (Hartree): 0.089944
Internal energy at 0 K (Hartree): -415.53035
Internal energy at 298.15 K (Hartree): -415.523642
Enthalpy at 298.15 K (Hartree): -415.522697
Free energy at 298.15 K (Hartree): -415.561726
Heat capacity at 298.15 K (cal/mol K): 25.647
Atomization energy at 0 K (kcal/mol): -1390.763884425
Atomization energy at 298.15 K (kcal/mol): -1398.109504779
Atomization enthalpy at 298.15 K (kcal/mol): -1405.219809258
Atomization free energy at 298.15 K (kcal/mol): -1300.6943801101