Molecule SMILES: COc1c[nH]c(=O)nc1
Rotational constants A, B, C (GHz): 5.07606, 1.04364, 0.87047
Dipole moment mu (Debye): 6.851
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1257.1264
Zero-point vibrational energy (Hartree): 0.114021
Internal energy at 0 K (Hartree): -453.99104
Internal energy at 298.15 K (Hartree): -453.983293
Enthalpy at 298.15 K (Hartree): -453.982349
Free energy at 298.15 K (Hartree): -454.023696
Heat capacity at 298.15 K (cal/mol K): 28.609
Atomization energy at 0 K (kcal/mol): -1542.832532958
Atomization energy at 298.15 K (kcal/mol): -1551.3026494401
Atomization enthalpy at 298.15 K (kcal/mol): -1559.5995734381
Atomization free energy at 298.15 K (kcal/mol): -1439.939254719