Molecule SMILES: CC1OC(=N)C1NC=O
Rotational constants A, B, C (GHz): 2.66404, 1.29437, 0.97855
Dipole moment mu (Debye): 1.7631
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1196.8327
Zero-point vibrational energy (Hartree): 0.135565
Internal energy at 0 K (Hartree): -455.172402
Internal energy at 298.15 K (Hartree): -455.163451
Enthalpy at 298.15 K (Hartree): -455.162507
Free energy at 298.15 K (Hartree): -455.206917
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1656.296200302
Atomization energy at 298.15 K (kcal/mol): -1665.787901436
Atomization enthalpy at 298.15 K (kcal/mol): -1675.270817444
Atomization free energy at 298.15 K (kcal/mol): -1541.198499522