Molecule SMILES: CCC1=CNC(=N)C1=O
Rotational constants A, B, C (GHz): 3.13978, 1.25525, 0.95883
Dipole moment mu (Debye): 5.8153
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0762
HOMO-LUMO gap (Hartree): 0.1491
Electronic spatial extent r2 (Bohr^2): 1228.506
Zero-point vibrational energy (Hartree): 0.136134
Internal energy at 0 K (Hartree): -418.047702
Internal energy at 298.15 K (Hartree): -418.038857
Enthalpy at 298.15 K (Hartree): -418.037913
Free energy at 298.15 K (Hartree): -418.081617
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1714.7216807651
Atomization energy at 298.15 K (kcal/mol): -1724.2805253621
Atomization enthalpy at 298.15 K (kcal/mol): -1733.76344137
Atomization free energy at 298.15 K (kcal/mol): -1599.503498257