Molecule SMILES: CCCC(=NO)CC=O
Rotational constants A, B, C (GHz): 2.09039, 0.92226, 0.69019
Dipole moment mu (Debye): 2.352
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1665.4301
Zero-point vibrational energy (Hartree): 0.167378
Internal energy at 0 K (Hartree): -440.261745
Internal energy at 298.15 K (Hartree): -440.251079
Enthalpy at 298.15 K (Hartree): -440.250135
Free energy at 298.15 K (Hartree): -440.298937
Heat capacity at 298.15 K (cal/mol K): 37.14
Atomization energy at 0 K (kcal/mol): -1860.6212883191
Atomization energy at 298.15 K (kcal/mol): -1871.7030972591
Atomization enthalpy at 298.15 K (kcal/mol): -1882.965001282
Atomization free energy at 298.15 K (kcal/mol): -1727.4550933931