Molecule SMILES: COC1CN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.69987, 1.05631, 0.869
Dipole moment mu (Debye): 3.5991
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1309.6828
Zero-point vibrational energy (Hartree): 0.135177
Internal energy at 0 K (Hartree): -455.14692
Internal energy at 298.15 K (Hartree): -455.137852
Enthalpy at 298.15 K (Hartree): -455.136908
Free energy at 298.15 K (Hartree): -455.181416
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1640.3060159641
Atomization energy at 298.15 K (kcal/mol): -1649.724298545
Atomization enthalpy at 298.15 K (kcal/mol): -1659.207214553
Atomization free energy at 298.15 K (kcal/mol): -1525.1963925131