Molecule SMILES: COc1c(con1)C=O
Rotational constants A, B, C (GHz): 2.74103, 1.33007, 0.90062
Dipole moment mu (Debye): 2.3281
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1206.1011
Zero-point vibrational energy (Hartree): 0.100301
Internal energy at 0 K (Hartree): -473.817919
Internal energy at 298.15 K (Hartree): -473.809852
Enthalpy at 298.15 K (Hartree): -473.808908
Free energy at 298.15 K (Hartree): -473.85112
Heat capacity at 298.15 K (cal/mol K): 28.131
Atomization energy at 0 K (kcal/mol): -1446.4684858641
Atomization energy at 298.15 K (kcal/mol): -1453.849246722
Atomization enthalpy at 298.15 K (kcal/mol): -1461.553174715
Atomization free energy at 298.15 K (kcal/mol): -1350.654764163