Molecule SMILES: CC1=CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.89412, 1.88394, 1.27964
Dipole moment mu (Debye): 2.5759
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 889.1959
Zero-point vibrational energy (Hartree): 0.095837
Internal energy at 0 K (Hartree): -398.668483
Internal energy at 298.15 K (Hartree): -398.661483
Enthalpy at 298.15 K (Hartree): -398.660538
Free energy at 298.15 K (Hartree): -398.699895
Heat capacity at 298.15 K (cal/mol K): 25.287
Atomization energy at 0 K (kcal/mol): -1393.219954651
Atomization energy at 298.15 K (kcal/mol): -1400.381714868
Atomization enthalpy at 298.15 K (kcal/mol): -1407.492646856
Atomization free energy at 298.15 K (kcal/mol): -1305.6667614261