Molecule SMILES: CC1(O)CN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.13037, 1.17392, 1.03768
Dipole moment mu (Debye): 3.2469
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1190.0559
Zero-point vibrational energy (Hartree): 0.134335
Internal energy at 0 K (Hartree): -455.164735
Internal energy at 298.15 K (Hartree): -455.155439
Enthalpy at 298.15 K (Hartree): -455.154495
Free energy at 298.15 K (Hartree): -455.19896
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -1651.4850887991
Atomization energy at 298.15 K (kcal/mol): -1660.760299328
Atomization enthalpy at 298.15 K (kcal/mol): -1670.243215336
Atomization free energy at 298.15 K (kcal/mol): -1536.205410409