Molecule SMILES: O=C1OCC2NC12C#N
Rotational constants A, B, C (GHz): 2.72274, 1.67992, 1.20005
Dipole moment mu (Debye): 5.7462
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 976.1604
Zero-point vibrational energy (Hartree): 0.090679
Internal energy at 0 K (Hartree): -452.760894
Internal energy at 298.15 K (Hartree): -452.753783
Enthalpy at 298.15 K (Hartree): -452.752838
Free energy at 298.15 K (Hartree): -452.792692
Heat capacity at 298.15 K (cal/mol K): 26.218
Atomization energy at 0 K (kcal/mol): -1398.7564665581
Atomization energy at 298.15 K (kcal/mol): -1405.848573276
Atomization enthalpy at 298.15 K (kcal/mol): -1412.958877755
Atomization free energy at 298.15 K (kcal/mol): -1308.6957473691