Molecule SMILES: O=CC12NC3C=CC1C23
Rotational constants A, B, C (GHz): 4.01179, 1.43136, 1.2621
Dipole moment mu (Debye): 2.5052
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 986.6954
Zero-point vibrational energy (Hartree): 0.125194
Internal energy at 0 K (Hartree): -400.701515
Internal energy at 298.15 K (Hartree): -400.694552
Enthalpy at 298.15 K (Hartree): -400.693607
Free energy at 298.15 K (Hartree): -400.732895
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1646.43301384
Atomization energy at 298.15 K (kcal/mol): -1656.28490514
Atomization enthalpy at 298.15 K (kcal/mol): -1665.174197634
Atomization free energy at 298.15 K (kcal/mol): -1536.617683822