Molecule SMILES: Cc1coc2c1[nH]nc2
Rotational constants A, B, C (GHz): 3.33245, 1.63662, 1.10511
Dipole moment mu (Debye): 2.9214
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1034.0333
Zero-point vibrational energy (Hartree): 0.115774
Internal energy at 0 K (Hartree): -416.829951
Internal energy at 298.15 K (Hartree): -416.822907
Enthalpy at 298.15 K (Hartree): -416.821963
Free energy at 298.15 K (Hartree): -416.861323
Heat capacity at 298.15 K (cal/mol K): 27.076
Atomization energy at 0 K (kcal/mol): -1578.4235884201
Atomization energy at 298.15 K (kcal/mol): -1587.335471238
Atomization enthalpy at 298.15 K (kcal/mol): -1595.632395236
Atomization free energy at 298.15 K (kcal/mol): -1474.9806122971