Molecule SMILES: COc1nccn1C=O
Rotational constants A, B, C (GHz): 2.76427, 1.43991, 0.95244
Dipole moment mu (Debye): 2.3185
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1165.5216
Zero-point vibrational energy (Hartree): 0.113381
Internal energy at 0 K (Hartree): -453.995092
Internal energy at 298.15 K (Hartree): -453.986983
Enthalpy at 298.15 K (Hartree): -453.986038
Free energy at 298.15 K (Hartree): -454.028244
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1545.375199426
Atomization energy at 298.15 K (kcal/mol): -1553.6181576501
Atomization enthalpy at 298.15 K (kcal/mol): -1561.914454139
Atomization free energy at 298.15 K (kcal/mol): -1442.793165651