Molecule SMILES: CNC(=O)C(C)C1CN1
Rotational constants A, B, C (GHz): 2.64149, 1.01923, 0.86423
Dipole moment mu (Debye): 4.2777
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1442.528
Zero-point vibrational energy (Hartree): 0.181834
Internal energy at 0 K (Hartree): -420.413981
Internal energy at 298.15 K (Hartree): -420.403499
Enthalpy at 298.15 K (Hartree): -420.402555
Free energy at 298.15 K (Hartree): -420.450671
Heat capacity at 298.15 K (cal/mol K): 36.851
Atomization energy at 0 K (kcal/mol): -1943.879809948
Atomization energy at 298.15 K (kcal/mol): -1955.965633288
Atomization enthalpy at 298.15 K (kcal/mol): -1967.820533316
Atomization free energy at 298.15 K (kcal/mol): -1803.661041371