Molecule SMILES: COc1[nH]ccc(=O)n1
Rotational constants A, B, C (GHz): 2.95141, 1.42124, 0.96512
Dipole moment mu (Debye): 6.2749
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1152.6717
Zero-point vibrational energy (Hartree): 0.11429
Internal energy at 0 K (Hartree): -454.008671
Internal energy at 298.15 K (Hartree): -454.000762
Enthalpy at 298.15 K (Hartree): -453.999818
Free energy at 298.15 K (Hartree): -454.041431
Heat capacity at 298.15 K (cal/mol K): 28.861
Atomization energy at 0 K (kcal/mol): -1553.896144137
Atomization energy at 298.15 K (kcal/mol): -1562.2646041611
Atomization enthalpy at 298.15 K (kcal/mol): -1570.561528159
Atomization free energy at 298.15 K (kcal/mol): -1451.068126834