Molecule SMILES: CNC(=O)C1COC=N1
Rotational constants A, B, C (GHz): 3.5608, 1.11496, 0.92644
Dipole moment mu (Debye): 2.0871
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1258.5727
Zero-point vibrational energy (Hartree): 0.137369
Internal energy at 0 K (Hartree): -455.191502
Internal energy at 298.15 K (Hartree): -455.182786
Enthalpy at 298.15 K (Hartree): -455.181842
Free energy at 298.15 K (Hartree): -455.226163
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1668.2816222021
Atomization energy at 298.15 K (kcal/mol): -1677.920787951
Atomization enthalpy at 298.15 K (kcal/mol): -1687.403703959
Atomization free energy at 298.15 K (kcal/mol): -1553.275537736