Molecule SMILES: O1C2C3C4C1C=CC2N34
Rotational constants A, B, C (GHz): 2.97743, 2.37816, 2.10026
Dipole moment mu (Debye): 0.3758
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 751.0761
Zero-point vibrational energy (Hartree): 0.128496
Internal energy at 0 K (Hartree): -400.704419
Internal energy at 298.15 K (Hartree): -400.699114
Enthalpy at 298.15 K (Hartree): -400.69817
Free energy at 298.15 K (Hartree): -400.733679
Heat capacity at 298.15 K (cal/mol K): 23.735
Atomization energy at 0 K (kcal/mol): -1648.255299976
Atomization energy at 298.15 K (kcal/mol): -1659.147601198
Atomization enthalpy at 298.15 K (kcal/mol): -1668.037521201
Atomization free energy at 298.15 K (kcal/mol): -1537.109650878