Molecule SMILES: COc1ccn(c1)C=O
Rotational constants A, B, C (GHz): 6.57192, 0.8687, 0.77105
Dipole moment mu (Debye): 2.7882
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1412.0821
Zero-point vibrational energy (Hartree): 0.124362
Internal energy at 0 K (Hartree): -437.925985
Internal energy at 298.15 K (Hartree): -437.91768
Enthalpy at 298.15 K (Hartree): -437.916735
Free energy at 298.15 K (Hartree): -437.959327
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1650.6141063071
Atomization energy at 298.15 K (kcal/mol): -1659.6232530201
Atomization enthalpy at 298.15 K (kcal/mol): -1668.5125455141
Atomization free energy at 298.15 K (kcal/mol): -1541.773925275