Molecule SMILES: C1C=C2C=CCN2C1=O
Rotational constants A, B, C (GHz): 3.14206, 1.72947, 1.13108
Dipole moment mu (Debye): 3.6932
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1020.5959
Zero-point vibrational energy (Hartree): 0.126688
Internal energy at 0 K (Hartree): -400.809727
Internal energy at 298.15 K (Hartree): -400.8028
Enthalpy at 298.15 K (Hartree): -400.801856
Free energy at 298.15 K (Hartree): -400.841087
Heat capacity at 298.15 K (cal/mol K): 27.17
Atomization energy at 0 K (kcal/mol): -1714.3370177481
Atomization energy at 298.15 K (kcal/mol): -1724.2114993721
Atomization enthalpy at 298.15 K (kcal/mol): -1733.101419375
Atomization free energy at 298.15 K (kcal/mol): -1604.5091375501