Molecule SMILES: Cn1c(cnc1O)C=O
Rotational constants A, B, C (GHz): 3.43304, 1.26702, 0.93091
Dipole moment mu (Debye): 4.653
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1170.2699
Zero-point vibrational energy (Hartree): 0.113184
Internal energy at 0 K (Hartree): -454.001147
Internal energy at 298.15 K (Hartree): -453.992805
Enthalpy at 298.15 K (Hartree): -453.991861
Free energy at 298.15 K (Hartree): -454.034354
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1549.174766421
Atomization energy at 298.15 K (kcal/mol): -1557.271515048
Atomization enthalpy at 298.15 K (kcal/mol): -1565.568439046
Atomization free energy at 298.15 K (kcal/mol): -1446.627245641