Molecule SMILES: COc1c(cn[nH]1)C=O
Rotational constants A, B, C (GHz): 2.70813, 1.33419, 0.89901
Dipole moment mu (Debye): 6.5129
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1220.6997
Zero-point vibrational energy (Hartree): 0.11321
Internal energy at 0 K (Hartree): -453.963681
Internal energy at 298.15 K (Hartree): -453.955378
Enthalpy at 298.15 K (Hartree): -453.954434
Free energy at 298.15 K (Hartree): -453.997135
Heat capacity at 298.15 K (cal/mol K): 29.289
Atomization energy at 0 K (kcal/mol): -1525.6645142271
Atomization energy at 298.15 K (kcal/mol): -1533.7857357051
Atomization enthalpy at 298.15 K (kcal/mol): -1542.082659703
Atomization free energy at 298.15 K (kcal/mol): -1423.27198817