Molecule SMILES: CC1=CC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.88545, 1.87922, 1.27651
Dipole moment mu (Debye): 3.0177
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 887.5829
Zero-point vibrational energy (Hartree): 0.095872
Internal energy at 0 K (Hartree): -398.668909
Internal energy at 298.15 K (Hartree): -398.661936
Enthalpy at 298.15 K (Hartree): -398.660992
Free energy at 298.15 K (Hartree): -398.700268
Heat capacity at 298.15 K (cal/mol K): 25.277
Atomization energy at 0 K (kcal/mol): -1393.487273485
Atomization energy at 298.15 K (kcal/mol): -1400.6659764451
Atomization enthalpy at 298.15 K (kcal/mol): -1407.7775359421
Atomization free energy at 298.15 K (kcal/mol): -1305.900822283