Molecule SMILES: CCCN(C=O)C(C)C
Rotational constants A, B, C (GHz): 2.38666, 0.93013, 0.82092
Dipole moment mu (Debye): 3.7739
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1591.8732
Zero-point vibrational energy (Hartree): 0.215635
Internal energy at 0 K (Hartree): -405.587373
Internal energy at 298.15 K (Hartree): -405.576201
Enthalpy at 298.15 K (Hartree): -405.575256
Free energy at 298.15 K (Hartree): -405.62401
Heat capacity at 298.15 K (cal/mol K): 40.2
Atomization energy at 0 K (kcal/mol): -2200.946401906
Atomization energy at 298.15 K (kcal/mol): -2215.2655297771
Atomization enthalpy at 298.15 K (kcal/mol): -2228.8987903111
Atomization free energy at 298.15 K (kcal/mol): -2040.946039613