Molecule SMILES: N=C1CC2=C(O1)C=CN2
Rotational constants A, B, C (GHz): 4.89058, 1.32031, 1.04638
Dipole moment mu (Debye): 3.6523
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1071.6016
Zero-point vibrational energy (Hartree): 0.115709
Internal energy at 0 K (Hartree): -416.845081
Internal energy at 298.15 K (Hartree): -416.838214
Enthalpy at 298.15 K (Hartree): -416.837269
Free energy at 298.15 K (Hartree): -416.876363
Heat capacity at 298.15 K (cal/mol K): 27.06
Atomization energy at 0 K (kcal/mol): -1587.91779959
Atomization energy at 298.15 K (kcal/mol): -1596.940751501
Atomization enthalpy at 298.15 K (kcal/mol): -1605.23704799
Atomization free energy at 298.15 K (kcal/mol): -1484.418347657