Molecule SMILES: CCCC1NC1CO
Rotational constants A, B, C (GHz): 4.72962, 0.84877, 0.79918
Dipole moment mu (Debye): 2.2604
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1506.6099
Zero-point vibrational energy (Hartree): 0.188493
Internal energy at 0 K (Hartree): -366.237867
Internal energy at 298.15 K (Hartree): -366.228355
Enthalpy at 298.15 K (Hartree): -366.227411
Free energy at 298.15 K (Hartree): -366.273033
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -1885.818912214
Atomization energy at 298.15 K (kcal/mol): -1898.5134192841
Atomization enthalpy at 298.15 K (kcal/mol): -1910.368946821
Atomization free energy at 298.15 K (kcal/mol): -1747.393564359