Molecule SMILES: COc1c(c[nH]n1)C=O
Rotational constants A, B, C (GHz): 2.74401, 1.33162, 0.90164
Dipole moment mu (Debye): 3.7955
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1218.5684
Zero-point vibrational energy (Hartree): 0.113532
Internal energy at 0 K (Hartree): -453.971712
Internal energy at 298.15 K (Hartree): -453.963506
Enthalpy at 298.15 K (Hartree): -453.962562
Free energy at 298.15 K (Hartree): -454.004925
Heat capacity at 298.15 K (cal/mol K): 29.129
Atomization energy at 0 K (kcal/mol): -1530.704039006
Atomization energy at 298.15 K (kcal/mol): -1538.886128857
Atomization enthalpy at 298.15 K (kcal/mol): -1547.183052855
Atomization free energy at 298.15 K (kcal/mol): -1428.16028328