Molecule SMILES: Cc1c(coc1N)C=O
Rotational constants A, B, C (GHz): 3.2121, 1.21638, 0.89138
Dipole moment mu (Debye): 3.6522
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1241.6725
Zero-point vibrational energy (Hartree): 0.123457
Internal energy at 0 K (Hartree): -437.929201
Internal energy at 298.15 K (Hartree): -437.920195
Enthalpy at 298.15 K (Hartree): -437.919251
Free energy at 298.15 K (Hartree): -437.963461
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1652.632175251
Atomization energy at 298.15 K (kcal/mol): -1661.201438155
Atomization enthalpy at 298.15 K (kcal/mol): -1670.091358158
Atomization free energy at 298.15 K (kcal/mol): -1544.368047481