Molecule SMILES: COc1c[nH]cnc1=O
Rotational constants A, B, C (GHz): 2.74377, 1.57443, 1.00682
Dipole moment mu (Debye): 8.0221
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1113.0451
Zero-point vibrational energy (Hartree): 0.114198
Internal energy at 0 K (Hartree): -453.983747
Internal energy at 298.15 K (Hartree): -453.975974
Enthalpy at 298.15 K (Hartree): -453.97503
Free energy at 298.15 K (Hartree): -454.016235
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1538.256109821
Atomization energy at 298.15 K (kcal/mol): -1546.709911069
Atomization enthalpy at 298.15 K (kcal/mol): -1555.006835067
Atomization free energy at 298.15 K (kcal/mol): -1435.25741007