Molecule SMILES: CNC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.74331, 1.9274, 1.41321
Dipole moment mu (Debye): 3.6703
Isotropic polarizability alpha (Bohr^3): 62.8
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 880.8701
Zero-point vibrational energy (Hartree): 0.147439
Internal energy at 0 K (Hartree): -343.068226
Internal energy at 298.15 K (Hartree): -343.059148
Enthalpy at 298.15 K (Hartree): -343.058203
Free energy at 298.15 K (Hartree): -343.101984
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1534.954157463
Atomization energy at 298.15 K (kcal/mol): -1544.365537445
Atomization enthalpy at 298.15 K (kcal/mol): -1553.849080962
Atomization free energy at 298.15 K (kcal/mol): -1424.52073108