Molecule SMILES: CCC(CO)CC(N)=O
Rotational constants A, B, C (GHz): 1.88019, 1.0306, 0.76687
Dipole moment mu (Debye): 2.0971
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1573.9088
Zero-point vibrational energy (Hartree): 0.192149
Internal energy at 0 K (Hartree): -441.524061
Internal energy at 298.15 K (Hartree): -441.512746
Enthalpy at 298.15 K (Hartree): -441.511802
Free energy at 298.15 K (Hartree): -441.561952
Heat capacity at 298.15 K (cal/mol K): 39.974
Atomization energy at 0 K (kcal/mol): -2024.8843192491
Atomization energy at 298.15 K (kcal/mol): -2037.335980336
Atomization enthalpy at 298.15 K (kcal/mol): -2049.783876369
Atomization free energy at 298.15 K (kcal/mol): -1878.7857913421