Molecule SMILES: OC12C=C3CN4C1C2C34
Rotational constants A, B, C (GHz): 2.53061, 1.82319, 1.16335
Dipole moment mu (Debye): 3.2174
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1027.5254
Zero-point vibrational energy (Hartree): 0.125065
Internal energy at 0 K (Hartree): -400.733842
Internal energy at 298.15 K (Hartree): -400.726426
Enthalpy at 298.15 K (Hartree): -400.725482
Free energy at 298.15 K (Hartree): -400.765497
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1666.718497283
Atomization energy at 298.15 K (kcal/mol): -1676.2861270061
Atomization enthalpy at 298.15 K (kcal/mol): -1685.176047009
Atomization free energy at 298.15 K (kcal/mol): -1557.0757322401