Molecule SMILES: CCCC(CO)C(N)=O
Rotational constants A, B, C (GHz): 2.40954, 0.95518, 0.74653
Dipole moment mu (Debye): 3.7911
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1592.4761
Zero-point vibrational energy (Hartree): 0.192954
Internal energy at 0 K (Hartree): -441.526164
Internal energy at 298.15 K (Hartree): -441.515253
Enthalpy at 298.15 K (Hartree): -441.514308
Free energy at 298.15 K (Hartree): -441.562777
Heat capacity at 298.15 K (cal/mol K): 39.318
Atomization energy at 0 K (kcal/mol): -2026.2039706761
Atomization energy at 298.15 K (kcal/mol): -2038.909145399
Atomization enthalpy at 298.15 K (kcal/mol): -2051.3564139231
Atomization free energy at 298.15 K (kcal/mol): -1879.303486267