Molecule SMILES: CC(O)CCCC(N)=O
Rotational constants A, B, C (GHz): 4.40026, 0.54574, 0.53203
Dipole moment mu (Debye): 4.5716
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 2128.3268
Zero-point vibrational energy (Hartree): 0.19147
Internal energy at 0 K (Hartree): -441.528609
Internal energy at 298.15 K (Hartree): -441.517074
Enthalpy at 298.15 K (Hartree): -441.516129
Free energy at 298.15 K (Hartree): -441.567207
Heat capacity at 298.15 K (cal/mol K): 40.225
Atomization energy at 0 K (kcal/mol): -2027.7382301811
Atomization energy at 298.15 K (kcal/mol): -2040.051839288
Atomization enthalpy at 298.15 K (kcal/mol): -2052.499107812
Atomization free energy at 298.15 K (kcal/mol): -1882.083351137