Molecule SMILES: COC1C(=N)NCC1=O
Rotational constants A, B, C (GHz): 2.1909, 1.70025, 0.99418
Dipole moment mu (Debye): 3.6528
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1159.8094
Zero-point vibrational energy (Hartree): 0.135236
Internal energy at 0 K (Hartree): -455.154141
Internal energy at 298.15 K (Hartree): -455.145188
Enthalpy at 298.15 K (Hartree): -455.144244
Free energy at 298.15 K (Hartree): -455.188579
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1644.837258453
Atomization energy at 298.15 K (kcal/mol): -1654.327704569
Atomization enthalpy at 298.15 K (kcal/mol): -1663.810620577
Atomization free energy at 298.15 K (kcal/mol): -1529.6912394801