Molecule SMILES: c1nc2c(o1)CC=CC2
Rotational constants A, B, C (GHz): 3.56274, 1.62532, 1.13151
Dipole moment mu (Debye): 1.6961
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1020.5534
Zero-point vibrational energy (Hartree): 0.127909
Internal energy at 0 K (Hartree): -400.802616
Internal energy at 298.15 K (Hartree): -400.796043
Enthalpy at 298.15 K (Hartree): -400.795099
Free energy at 298.15 K (Hartree): -400.833623
Heat capacity at 298.15 K (cal/mol K): 26.009
Atomization energy at 0 K (kcal/mol): -1709.8748012491
Atomization energy at 298.15 K (kcal/mol): -1719.9714210591
Atomization enthalpy at 298.15 K (kcal/mol): -1728.861341062
Atomization free energy at 298.15 K (kcal/mol): -1599.8254103741