Molecule SMILES: COc1ccn(n1)C=O
Rotational constants A, B, C (GHz): 3.29743, 1.19297, 0.88089
Dipole moment mu (Debye): 3.1734
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1244.084
Zero-point vibrational energy (Hartree): 0.113159
Internal energy at 0 K (Hartree): -453.974553
Internal energy at 298.15 K (Hartree): -453.966579
Enthalpy at 298.15 K (Hartree): -453.965635
Free energy at 298.15 K (Hartree): -454.007515
Heat capacity at 298.15 K (cal/mol K): 28.603
Atomization energy at 0 K (kcal/mol): -1532.486792075
Atomization energy at 298.15 K (kcal/mol): -1540.8144640141
Atomization enthalpy at 298.15 K (kcal/mol): -1549.1113880121
Atomization free energy at 298.15 K (kcal/mol): -1429.7855315901