Molecule SMILES: CCNC(=O)NC(C)C
Rotational constants A, B, C (GHz): 3.99139, 0.67606, 0.65364
Dipole moment mu (Debye): 3.3814
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1888.6944
Zero-point vibrational energy (Hartree): 0.204005
Internal energy at 0 K (Hartree): -421.661978
Internal energy at 298.15 K (Hartree): -421.650455
Enthalpy at 298.15 K (Hartree): -421.649511
Free energy at 298.15 K (Hartree): -421.700602
Heat capacity at 298.15 K (cal/mol K): 40.647
Atomization energy at 0 K (kcal/mol): -2099.157539507
Atomization energy at 298.15 K (kcal/mol): -2112.367231466
Atomization enthalpy at 298.15 K (kcal/mol): -2125.408123504
Atomization free energy at 298.15 K (kcal/mol): -1946.781411564