Molecule SMILES: CN1C(=N)CNC1=O
Rotational constants A, B, C (GHz): 3.23325, 2.25767, 1.35351
Dipole moment mu (Debye): 3.2649
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 865.2209
Zero-point vibrational energy (Hartree): 0.12092
Internal energy at 0 K (Hartree): -396.048438
Internal energy at 298.15 K (Hartree): -396.040831
Enthalpy at 298.15 K (Hartree): -396.039887
Free energy at 298.15 K (Hartree): -396.080421
Heat capacity at 298.15 K (cal/mol K): 27.296
Atomization energy at 0 K (kcal/mol): -1470.427406993
Atomization energy at 298.15 K (kcal/mol): -1478.984747226
Atomization enthalpy at 298.15 K (kcal/mol): -1487.282298733
Atomization free energy at 298.15 K (kcal/mol): -1369.501369469