Molecule SMILES: O=CN1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 3.39876, 1.3809, 1.2611
Dipole moment mu (Debye): 2.8019
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 990.5686
Zero-point vibrational energy (Hartree): 0.10079
Internal energy at 0 K (Hartree): -436.670239
Internal energy at 298.15 K (Hartree): -436.66314
Enthalpy at 298.15 K (Hartree): -436.662196
Free energy at 298.15 K (Hartree): -436.702138
Heat capacity at 298.15 K (cal/mol K): 26.715
Atomization energy at 0 K (kcal/mol): -1490.473809507
Atomization energy at 298.15 K (kcal/mol): -1498.462626586
Atomization enthalpy at 298.15 K (kcal/mol): -1506.166554579
Atomization free energy at 298.15 K (kcal/mol): -1394.09909476