Molecule SMILES: CN1C=NC(C=O)C1=O
Rotational constants A, B, C (GHz): 2.77257, 1.48392, 1.11514
Dipole moment mu (Debye): 4.0033
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1077.3447
Zero-point vibrational energy (Hartree): 0.111832
Internal energy at 0 K (Hartree): -453.993224
Internal energy at 298.15 K (Hartree): -453.984655
Enthalpy at 298.15 K (Hartree): -453.983711
Free energy at 298.15 K (Hartree): -454.027791
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1544.203012614
Atomization energy at 298.15 K (kcal/mol): -1552.157316698
Atomization enthalpy at 298.15 K (kcal/mol): -1560.454240696
Atomization free energy at 298.15 K (kcal/mol): -1442.508904074