Molecule SMILES: OC1C=CN2C=CC=C12
Rotational constants A, B, C (GHz): 3.29926, 1.63972, 1.15342
Dipole moment mu (Debye): 2.0972
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1017.1051
Zero-point vibrational energy (Hartree): 0.126817
Internal energy at 0 K (Hartree): -400.78064
Internal energy at 298.15 K (Hartree): -400.773575
Enthalpy at 298.15 K (Hartree): -400.772631
Free energy at 298.15 K (Hartree): -400.812045
Heat capacity at 298.15 K (cal/mol K): 28.103
Atomization energy at 0 K (kcal/mol): -1696.084663465
Atomization energy at 298.15 K (kcal/mol): -1705.8725488471
Atomization enthalpy at 298.15 K (kcal/mol): -1714.76246885
Atomization free energy at 298.15 K (kcal/mol): -1586.2850211721