Molecule SMILES: CC1(O)CN(C=N)C1=O
Rotational constants A, B, C (GHz): 3.13452, 1.15925, 1.02705
Dipole moment mu (Debye): 3.9777
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1210.3895
Zero-point vibrational energy (Hartree): 0.134289
Internal energy at 0 K (Hartree): -455.162021
Internal energy at 298.15 K (Hartree): -455.152614
Enthalpy at 298.15 K (Hartree): -455.15167
Free energy at 298.15 K (Hartree): -455.196443
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -1649.782029373
Atomization energy at 298.15 K (kcal/mol): -1658.9875864031
Atomization enthalpy at 298.15 K (kcal/mol): -1668.4705024111
Atomization free energy at 298.15 K (kcal/mol): -1534.625970256