Molecule SMILES: CNC(=O)C(C)C(N)=O
Rotational constants A, B, C (GHz): 2.76673, 0.98173, 0.95591
Dipole moment mu (Debye): 3.2646
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1366.1365
Zero-point vibrational energy (Hartree): 0.158461
Internal energy at 0 K (Hartree): -456.421479
Internal energy at 298.15 K (Hartree): -456.410983
Enthalpy at 298.15 K (Hartree): -456.410039
Free energy at 298.15 K (Hartree): -456.458091
Heat capacity at 298.15 K (cal/mol K): 36.685
Atomization energy at 0 K (kcal/mol): -1812.251639581
Atomization energy at 298.15 K (kcal/mol): -1822.550944798
Atomization enthalpy at 298.15 K (kcal/mol): -1833.219852816
Atomization free energy at 298.15 K (kcal/mol): -1685.098863402