Molecule SMILES: CN(CCCC=O)C=O
Rotational constants A, B, C (GHz): 4.87038, 0.5372, 0.51742
Dipole moment mu (Debye): 1.8305
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 2075.4293
Zero-point vibrational energy (Hartree): 0.168393
Internal energy at 0 K (Hartree): -440.31877
Internal energy at 298.15 K (Hartree): -440.308096
Enthalpy at 298.15 K (Hartree): -440.307152
Free energy at 298.15 K (Hartree): -440.356648
Heat capacity at 298.15 K (cal/mol K): 35.722
Atomization energy at 0 K (kcal/mol): -1896.404989044
Atomization energy at 298.15 K (kcal/mol): -1907.481777912
Atomization enthalpy at 298.15 K (kcal/mol): -1918.743681935
Atomization free energy at 298.15 K (kcal/mol): -1763.669265292