Molecule SMILES: CCCNC(=O)N(C)C
Rotational constants A, B, C (GHz): 3.67935, 0.75444, 0.67928
Dipole moment mu (Debye): 3.5411
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1785.271
Zero-point vibrational energy (Hartree): 0.204347
Internal energy at 0 K (Hartree): -421.648635
Internal energy at 298.15 K (Hartree): -421.637052
Enthalpy at 298.15 K (Hartree): -421.636107
Free energy at 298.15 K (Hartree): -421.686362
Heat capacity at 298.15 K (cal/mol K): 39.952
Atomization energy at 0 K (kcal/mol): -2090.7846869201
Atomization energy at 298.15 K (kcal/mol): -2103.956728339
Atomization enthalpy at 298.15 K (kcal/mol): -2116.996992868
Atomization free energy at 298.15 K (kcal/mol): -1937.845683404