Molecule SMILES: Cc1[nH]c2ccoc2n1
Rotational constants A, B, C (GHz): 5.28113, 1.30185, 1.05124
Dipole moment mu (Debye): 4.0337
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1088.1774
Zero-point vibrational energy (Hartree): 0.115187
Internal energy at 0 K (Hartree): -416.85498
Internal energy at 298.15 K (Hartree): -416.847768
Enthalpy at 298.15 K (Hartree): -416.846824
Free energy at 298.15 K (Hartree): -416.886879
Heat capacity at 298.15 K (cal/mol K): 27.322
Atomization energy at 0 K (kcal/mol): -1594.129511181
Atomization energy at 298.15 K (kcal/mol): -1602.935972487
Atomization enthalpy at 298.15 K (kcal/mol): -1611.232896485
Atomization free energy at 298.15 K (kcal/mol): -1491.017232301