Molecule SMILES: CCNC(=O)C
Rotational constants A, B, C (GHz): 7.47672, 2.0437, 1.81354
Dipole moment mu (Debye): 3.4941
Isotropic polarizability alpha (Bohr^3): 54.72
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 725.3315
Zero-point vibrational energy (Hartree): 0.130219
Internal energy at 0 K (Hartree): -287.734664
Internal energy at 298.15 K (Hartree): -287.726871
Enthalpy at 298.15 K (Hartree): -287.725927
Free energy at 298.15 K (Hartree): -287.767999
Heat capacity at 298.15 K (cal/mol K): 25.795
Atomization energy at 0 K (kcal/mol): -1378.435842611
Atomization energy at 298.15 K (kcal/mol): -1386.87646617
Atomization enthalpy at 298.15 K (kcal/mol): -1395.175272695
Atomization free energy at 298.15 K (kcal/mol): -1283.857686131