Molecule SMILES: CN=CN1CCNC1=O
Rotational constants A, B, C (GHz): 3.3611, 1.07065, 0.82691
Dipole moment mu (Debye): 3.0391
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1380.716
Zero-point vibrational energy (Hartree): 0.149554
Internal energy at 0 K (Hartree): -435.324487
Internal energy at 298.15 K (Hartree): -435.315731
Enthalpy at 298.15 K (Hartree): -435.314787
Free energy at 298.15 K (Hartree): -435.358321
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1739.459968072
Atomization energy at 298.15 K (kcal/mol): -1749.9625862051
Atomization enthalpy at 298.15 K (kcal/mol): -1760.038498218
Atomization free energy at 298.15 K (kcal/mol): -1617.19736953