Molecule SMILES: C1OCC2=CC3NC3C12
Rotational constants A, B, C (GHz): 3.6048, 1.53413, 1.23395
Dipole moment mu (Debye): 2.5813
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1013.76
Zero-point vibrational energy (Hartree): 0.151145
Internal energy at 0 K (Hartree): -401.919344
Internal energy at 298.15 K (Hartree): -401.912545
Enthalpy at 298.15 K (Hartree): -401.911601
Free energy at 298.15 K (Hartree): -401.95053
Heat capacity at 298.15 K (cal/mol K): 27.478
Atomization energy at 0 K (kcal/mol): -1782.7800518871
Atomization energy at 298.15 K (kcal/mol): -1794.5119601511
Atomization enthalpy at 298.15 K (kcal/mol): -1804.587872164
Atomization free energy at 298.15 K (kcal/mol): -1659.4720233511