Molecule SMILES: COc1c(n[nH]n1)C=O
Rotational constants A, B, C (GHz): 2.83662, 1.33362, 0.91237
Dipole moment mu (Debye): 4.7337
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1193.3681
Zero-point vibrational energy (Hartree): 0.101699
Internal energy at 0 K (Hartree): -470.004781
Internal energy at 298.15 K (Hartree): -469.996715
Enthalpy at 298.15 K (Hartree): -469.995771
Free energy at 298.15 K (Hartree): -470.037998
Heat capacity at 298.15 K (cal/mol K): 28.011
Atomization energy at 0 K (kcal/mol): -1402.850962783
Atomization energy at 298.15 K (kcal/mol): -1410.231723641
Atomization enthalpy at 298.15 K (kcal/mol): -1417.935651634
Atomization free energy at 298.15 K (kcal/mol): -1306.68709106