Molecule SMILES: C1C=Cc2c1nc(o2)O
Rotational constants A, B, C (GHz): 5.15266, 1.29801, 1.0435
Dipole moment mu (Debye): 2.4753
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1062.8644
Zero-point vibrational energy (Hartree): 0.102574
Internal energy at 0 K (Hartree): -436.717502
Internal energy at 298.15 K (Hartree): -436.710736
Enthalpy at 298.15 K (Hartree): -436.709792
Free energy at 298.15 K (Hartree): -436.748512
Heat capacity at 298.15 K (cal/mol K): 26.459
Atomization energy at 0 K (kcal/mol): -1520.1317673741
Atomization energy at 298.15 K (kcal/mol): -1528.32954495
Atomization enthalpy at 298.15 K (kcal/mol): -1536.033472943
Atomization free energy at 298.15 K (kcal/mol): -1423.199197126