Molecule SMILES: C1OC2C3C4C=CC12N34
Rotational constants A, B, C (GHz): 3.65947, 1.95379, 1.58625
Dipole moment mu (Debye): 2.4207
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 840.1786
Zero-point vibrational energy (Hartree): 0.12663
Internal energy at 0 K (Hartree): -400.666559
Internal energy at 298.15 K (Hartree): -400.660622
Enthalpy at 298.15 K (Hartree): -400.659677
Free energy at 298.15 K (Hartree): -400.696469
Heat capacity at 298.15 K (cal/mol K): 25.255
Atomization energy at 0 K (kcal/mol): -1624.4978092361
Atomization energy at 298.15 K (kcal/mol): -1634.9935247701
Atomization enthalpy at 298.15 K (kcal/mol): -1643.882817264
Atomization free energy at 298.15 K (kcal/mol): -1513.7600409881