Molecule SMILES: C1CN=C(NC=N1)C=O
Rotational constants A, B, C (GHz): 3.4258, 1.27618, 0.96498
Dipole moment mu (Debye): 0.3042
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1165.2501
Zero-point vibrational energy (Hartree): 0.126537
Internal energy at 0 K (Hartree): -434.093541
Internal energy at 298.15 K (Hartree): -434.085831
Enthalpy at 298.15 K (Hartree): -434.084886
Free energy at 298.15 K (Hartree): -434.126054
Heat capacity at 298.15 K (cal/mol K): 28.568
Atomization energy at 0 K (kcal/mol): -1594.8818944721
Atomization energy at 298.15 K (kcal/mol): -1604.263781531
Atomization enthalpy at 298.15 K (kcal/mol): -1613.153074025
Atomization free energy at 298.15 K (kcal/mol): -1485.161318313