Molecule SMILES: CC1OC(=N)C(=O)C1C
Rotational constants A, B, C (GHz): 2.23351, 1.69557, 1.0993
Dipole moment mu (Debye): 4.6585
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1124.6563
Zero-point vibrational energy (Hartree): 0.146975
Internal energy at 0 K (Hartree): -439.12517
Internal energy at 298.15 K (Hartree): -439.116378
Enthalpy at 298.15 K (Hartree): -439.115434
Free energy at 298.15 K (Hartree): -439.15873
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1775.2618665581
Atomization energy at 298.15 K (kcal/mol): -1785.7425218761
Atomization enthalpy at 298.15 K (kcal/mol): -1795.818433889
Atomization free energy at 298.15 K (kcal/mol): -1653.187520716