Molecule SMILES: CCC(C)CNC(N)=O
Rotational constants A, B, C (GHz): 3.40432, 0.7295, 0.67444
Dipole moment mu (Debye): 3.4092
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1779.6479
Zero-point vibrational energy (Hartree): 0.204826
Internal energy at 0 K (Hartree): -421.661147
Internal energy at 298.15 K (Hartree): -421.649862
Enthalpy at 298.15 K (Hartree): -421.648918
Free energy at 298.15 K (Hartree): -421.698631
Heat capacity at 298.15 K (cal/mol K): 40.596
Atomization energy at 0 K (kcal/mol): -2098.6360795281
Atomization energy at 298.15 K (kcal/mol): -2111.9951186291
Atomization enthalpy at 298.15 K (kcal/mol): -2125.036010667
Atomization free energy at 298.15 K (kcal/mol): -1945.544591325