Molecule SMILES: C1C=Cn2c1c(nn2)O
Rotational constants A, B, C (GHz): 3.57518, 1.63279, 1.12868
Dipole moment mu (Debye): 3.6372
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 991.1543
Zero-point vibrational energy (Hartree): 0.103634
Internal energy at 0 K (Hartree): -432.868734
Internal energy at 298.15 K (Hartree): -432.862191
Enthalpy at 298.15 K (Hartree): -432.861247
Free energy at 298.15 K (Hartree): -432.899574
Heat capacity at 298.15 K (cal/mol K): 25.72
Atomization energy at 0 K (kcal/mol): -1454.1560986231
Atomization energy at 298.15 K (kcal/mol): -1462.4931831971
Atomization enthalpy at 298.15 K (kcal/mol): -1470.19711119
Atomization free energy at 298.15 K (kcal/mol): -1356.756661679