Molecule SMILES: CC1C(O)C(=O)N1C=N
Rotational constants A, B, C (GHz): 2.51785, 1.41143, 0.98548
Dipole moment mu (Debye): 4.0477
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1187.1071
Zero-point vibrational energy (Hartree): 0.134613
Internal energy at 0 K (Hartree): -455.1598
Internal energy at 298.15 K (Hartree): -455.150361
Enthalpy at 298.15 K (Hartree): -455.149417
Free energy at 298.15 K (Hartree): -455.194499
Heat capacity at 298.15 K (cal/mol K): 33.031
Atomization energy at 0 K (kcal/mol): -1648.3883318841
Atomization energy at 298.15 K (kcal/mol): -1657.573808626
Atomization enthalpy at 298.15 K (kcal/mol): -1667.056724634
Atomization free energy at 298.15 K (kcal/mol): -1533.40609276