Molecule SMILES: CC1OC(=N)NC1C=O
Rotational constants A, B, C (GHz): 2.13841, 1.67496, 1.12355
Dipole moment mu (Debye): 4.8167
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1105.1378
Zero-point vibrational energy (Hartree): 0.136059
Internal energy at 0 K (Hartree): -455.175828
Internal energy at 298.15 K (Hartree): -455.167363
Enthalpy at 298.15 K (Hartree): -455.166419
Free energy at 298.15 K (Hartree): -455.209392
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1658.446046136
Atomization energy at 298.15 K (kcal/mol): -1668.242716644
Atomization enthalpy at 298.15 K (kcal/mol): -1677.725632652
Atomization free energy at 298.15 K (kcal/mol): -1542.751584297