Molecule SMILES: N=C1NC=CCNC1=O
Rotational constants A, B, C (GHz): 2.40919, 1.74244, 1.20359
Dipole moment mu (Debye): 5.6486
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1030.0112
Zero-point vibrational energy (Hartree): 0.126685
Internal energy at 0 K (Hartree): -434.095703
Internal energy at 298.15 K (Hartree): -434.087757
Enthalpy at 298.15 K (Hartree): -434.086812
Free energy at 298.15 K (Hartree): -434.128374
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1596.23856893
Atomization energy at 298.15 K (kcal/mol): -1605.472363865
Atomization enthalpy at 298.15 K (kcal/mol): -1614.361656359
Atomization free energy at 298.15 K (kcal/mol): -1486.617139193