Molecule SMILES: NC(=O)C1=CC2OC2C1
Rotational constants A, B, C (GHz): 4.05645, 1.13115, 0.95331
Dipole moment mu (Debye): 2.6321
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1191.4879
Zero-point vibrational energy (Hartree): 0.125005
Internal energy at 0 K (Hartree): -437.907256
Internal energy at 298.15 K (Hartree): -437.899467
Enthalpy at 298.15 K (Hartree): -437.898523
Free energy at 298.15 K (Hartree): -437.939947
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1638.8614902461
Atomization energy at 298.15 K (kcal/mol): -1648.194431603
Atomization enthalpy at 298.15 K (kcal/mol): -1657.084351606
Atomization free energy at 298.15 K (kcal/mol): -1529.6128008551