Molecule SMILES: CCNC(=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.76044, 0.94797, 0.89336
Dipole moment mu (Debye): 3.2456
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1517.8242
Zero-point vibrational energy (Hartree): 0.214946
Internal energy at 0 K (Hartree): -405.600364
Internal energy at 298.15 K (Hartree): -405.588903
Enthalpy at 298.15 K (Hartree): -405.587959
Free energy at 298.15 K (Hartree): -405.63801
Heat capacity at 298.15 K (cal/mol K): 41.802
Atomization energy at 0 K (kcal/mol): -2209.098371325
Atomization energy at 298.15 K (kcal/mol): -2223.2361490951
Atomization enthalpy at 298.15 K (kcal/mol): -2236.870037138
Atomization free energy at 298.15 K (kcal/mol): -2049.731165613