Molecule SMILES: O=CC12NC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.46701, 1.52425, 1.36456
Dipole moment mu (Debye): 2.5235
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 957.4618
Zero-point vibrational energy (Hartree): 0.125359
Internal energy at 0 K (Hartree): -400.71767
Internal energy at 298.15 K (Hartree): -400.710694
Enthalpy at 298.15 K (Hartree): -400.709749
Free energy at 298.15 K (Hartree): -400.749237
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1656.570421735
Atomization energy at 298.15 K (kcal/mol): -1666.414155418
Atomization enthalpy at 298.15 K (kcal/mol): -1675.303447912
Atomization free energy at 298.15 K (kcal/mol): -1546.8724359