Molecule SMILES: OC1CC2NC(C1)C2=O
Rotational constants A, B, C (GHz): 3.21572, 1.41011, 1.33961
Dipole moment mu (Debye): 1.0873
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1008.881
Zero-point vibrational energy (Hartree): 0.150403
Internal energy at 0 K (Hartree): -439.08211
Internal energy at 298.15 K (Hartree): -439.074842
Enthalpy at 298.15 K (Hartree): -439.073898
Free energy at 298.15 K (Hartree): -439.113681
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1748.241329018
Atomization energy at 298.15 K (kcal/mol): -1759.678308052
Atomization enthalpy at 298.15 K (kcal/mol): -1769.754220065
Atomization free energy at 298.15 K (kcal/mol): -1624.918867775