Molecule SMILES: CC1N=C(N)OCC1=O
Rotational constants A, B, C (GHz): 2.83509, 1.42183, 0.99485
Dipole moment mu (Debye): 3.3071
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1162.7263
Zero-point vibrational energy (Hartree): 0.13582
Internal energy at 0 K (Hartree): -455.183091
Internal energy at 298.15 K (Hartree): -455.174346
Enthalpy at 298.15 K (Hartree): -455.173402
Free energy at 298.15 K (Hartree): -455.216854
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1663.003644003
Atomization energy at 298.15 K (kcal/mol): -1672.624611991
Atomization enthalpy at 298.15 K (kcal/mol): -1682.107527999
Atomization free energy at 298.15 K (kcal/mol): -1547.434056455