Molecule SMILES: CNC1=NCCC1=O
Rotational constants A, B, C (GHz): 3.39315, 1.80543, 1.20536
Dipole moment mu (Debye): 0.5389
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 983.4363
Zero-point vibrational energy (Hartree): 0.131159
Internal energy at 0 K (Hartree): -379.962891
Internal energy at 298.15 K (Hartree): -379.95472
Enthalpy at 298.15 K (Hartree): -379.953776
Free energy at 298.15 K (Hartree): -379.996218
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1565.350065914
Atomization energy at 298.15 K (kcal/mol): -1574.442671324
Atomization enthalpy at 298.15 K (kcal/mol): -1583.333218836
Atomization free energy at 298.15 K (kcal/mol): -1458.890026519