Molecule SMILES: C1C(CO1)N(C=N)C=O
Rotational constants A, B, C (GHz): 3.13585, 1.14562, 0.9569
Dipole moment mu (Debye): 4.2811
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1231.2938
Zero-point vibrational energy (Hartree): 0.136346
Internal energy at 0 K (Hartree): -455.135198
Internal energy at 298.15 K (Hartree): -455.126552
Enthalpy at 298.15 K (Hartree): -455.125608
Free energy at 298.15 K (Hartree): -455.16931
Heat capacity at 298.15 K (cal/mol K): 30.501
Atomization energy at 0 K (kcal/mol): -1632.950355466
Atomization energy at 298.15 K (kcal/mol): -1642.633446845
Atomization enthalpy at 298.15 K (kcal/mol): -1652.116362853
Atomization free energy at 298.15 K (kcal/mol): -1517.599768559