Molecule SMILES: Cn1cc2c(c1)ocn2
Rotational constants A, B, C (GHz): 5.32951, 1.29095, 1.04638
Dipole moment mu (Debye): 3.1116
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1085.6674
Zero-point vibrational energy (Hartree): 0.115524
Internal energy at 0 K (Hartree): -416.83915
Internal energy at 298.15 K (Hartree): -416.832139
Enthalpy at 298.15 K (Hartree): -416.831195
Free energy at 298.15 K (Hartree): -416.870726
Heat capacity at 298.15 K (cal/mol K): 26.666
Atomization energy at 0 K (kcal/mol): -1584.1960437111
Atomization energy at 298.15 K (kcal/mol): -1593.128634326
Atomization enthalpy at 298.15 K (kcal/mol): -1601.425558324
Atomization free energy at 298.15 K (kcal/mol): -1480.881079424