Molecule SMILES: CCCC1N=CNC1=O
Rotational constants A, B, C (GHz): 3.18231, 0.98549, 0.79992
Dipole moment mu (Debye): 2.3757
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1452.4749
Zero-point vibrational energy (Hartree): 0.160008
Internal energy at 0 K (Hartree): -419.266195
Internal energy at 298.15 K (Hartree): -419.257217
Enthalpy at 298.15 K (Hartree): -419.256273
Free energy at 298.15 K (Hartree): -419.300656
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -1851.485384788
Atomization energy at 298.15 K (kcal/mol): -1862.7378761761
Atomization enthalpy at 298.15 K (kcal/mol): -1873.4067841941
Atomization free energy at 298.15 K (kcal/mol): -1723.238860422