Molecule SMILES: CCC1=CNCCC1=O
Rotational constants A, B, C (GHz): 2.70284, 1.32957, 0.97044
Dipole moment mu (Debye): 4.837
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1261.6084
Zero-point vibrational energy (Hartree): 0.172563
Internal energy at 0 K (Hartree): -403.19678
Internal energy at 298.15 K (Hartree): -403.187918
Enthalpy at 298.15 K (Hartree): -403.186974
Free energy at 298.15 K (Hartree): -403.230419
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1956.531018897
Atomization energy at 298.15 K (kcal/mol): -1968.7454815821
Atomization enthalpy at 298.15 K (kcal/mol): -1980.007385605
Atomization free energy at 298.15 K (kcal/mol): -1821.391308166