Molecule SMILES: c1c(c(co1)N)C=O
Rotational constants A, B, C (GHz): 3.36319, 1.89834, 1.21545
Dipole moment mu (Debye): 3.8071
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 907.8786
Zero-point vibrational energy (Hartree): 0.09623
Internal energy at 0 K (Hartree): -398.628791
Internal energy at 298.15 K (Hartree): -398.621685
Enthalpy at 298.15 K (Hartree): -398.620741
Free energy at 298.15 K (Hartree): -398.660163
Heat capacity at 298.15 K (cal/mol K): 25.929
Atomization energy at 0 K (kcal/mol): -1368.312867423
Atomization energy at 298.15 K (kcal/mol): -1375.408111686
Atomization enthalpy at 298.15 K (kcal/mol): -1382.519671183
Atomization free energy at 298.15 K (kcal/mol): -1280.734573838