Molecule SMILES: Cc1coc2c1nc[nH]2
Rotational constants A, B, C (GHz): 3.3344, 1.66659, 1.11887
Dipole moment mu (Debye): 2.4673
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1025.9906
Zero-point vibrational energy (Hartree): 0.115225
Internal energy at 0 K (Hartree): -416.84391
Internal energy at 298.15 K (Hartree): -416.836743
Enthalpy at 298.15 K (Hartree): -416.835799
Free energy at 298.15 K (Hartree): -416.875407
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -1587.1829865511
Atomization energy at 298.15 K (kcal/mol): -1596.017685762
Atomization enthalpy at 298.15 K (kcal/mol): -1604.31460976
Atomization free energy at 298.15 K (kcal/mol): -1483.818449053