Molecule SMILES: CC1(COC1)CNC=O
Rotational constants A, B, C (GHz): 3.63412, 0.92892, 0.87093
Dipole moment mu (Debye): 2.2207
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1378.988
Zero-point vibrational energy (Hartree): 0.170229
Internal energy at 0 K (Hartree): -440.289297
Internal energy at 298.15 K (Hartree): -440.279661
Enthalpy at 298.15 K (Hartree): -440.278717
Free energy at 298.15 K (Hartree): -440.324794
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -1877.910416287
Atomization energy at 298.15 K (kcal/mol): -1889.638559497
Atomization enthalpy at 298.15 K (kcal/mol): -1900.90046352
Atomization free energy at 298.15 K (kcal/mol): -1743.680593606