Molecule SMILES: CC1(COC1)NC(=O)N
Rotational constants A, B, C (GHz): 3.16673, 1.05642, 1.02065
Dipole moment mu (Debye): 3.9235
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1258.4114
Zero-point vibrational energy (Hartree): 0.158802
Internal energy at 0 K (Hartree): -456.362607
Internal energy at 298.15 K (Hartree): -456.353121
Enthalpy at 298.15 K (Hartree): -456.352177
Free energy at 298.15 K (Hartree): -456.397262
Heat capacity at 298.15 K (cal/mol K): 34.96
Atomization energy at 0 K (kcal/mol): -1775.3089297331
Atomization energy at 298.15 K (kcal/mol): -1786.2420190401
Atomization enthalpy at 298.15 K (kcal/mol): -1796.910927058
Atomization free energy at 298.15 K (kcal/mol): -1646.928118441