Molecule SMILES: CNC(=O)C(C)C(C)C
Rotational constants A, B, C (GHz): 2.59449, 0.99441, 0.85715
Dipole moment mu (Debye): 3.1875
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1520.766
Zero-point vibrational energy (Hartree): 0.214995
Internal energy at 0 K (Hartree): -405.597797
Internal energy at 298.15 K (Hartree): -405.586046
Enthalpy at 298.15 K (Hartree): -405.585102
Free energy at 298.15 K (Hartree): -405.635551
Heat capacity at 298.15 K (cal/mol K): 41.58
Atomization energy at 0 K (kcal/mol): -2207.487555722
Atomization energy at 298.15 K (kcal/mol): -2221.443355882
Atomization enthalpy at 298.15 K (kcal/mol): -2235.077243925
Atomization free energy at 298.15 K (kcal/mol): -2048.188120982