Molecule SMILES: c1cc-2cocnc2c1
Rotational constants A, B, C (GHz): 4.01008, 1.67961, 1.18379
Dipole moment mu (Debye): 1.979
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1479
Electronic spatial extent r2 (Bohr^2): 953.4974
Zero-point vibrational energy (Hartree): 0.104522
Internal energy at 0 K (Hartree): -399.596002
Internal energy at 298.15 K (Hartree): -399.589997
Enthalpy at 298.15 K (Hartree): -399.589052
Free energy at 298.15 K (Hartree): -399.626224
Heat capacity at 298.15 K (cal/mol K): 24.437
Atomization energy at 0 K (kcal/mol): -1580.565276637
Atomization energy at 298.15 K (kcal/mol): -1589.241216071
Atomization enthalpy at 298.15 K (kcal/mol): -1596.944516555
Atomization free energy at 298.15 K (kcal/mol): -1483.394252969