Molecule SMILES: CC(=O)C1=CC(=N)OC1
Rotational constants A, B, C (GHz): 4.03215, 1.04469, 0.83839
Dipole moment mu (Debye): 3.9986
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1312.3237
Zero-point vibrational energy (Hartree): 0.123709
Internal energy at 0 K (Hartree): -437.929179
Internal energy at 298.15 K (Hartree): -437.920766
Enthalpy at 298.15 K (Hartree): -437.919822
Free energy at 298.15 K (Hartree): -437.962926
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -1652.618370053
Atomization energy at 298.15 K (kcal/mol): -1661.5597457941
Atomization enthalpy at 298.15 K (kcal/mol): -1670.449665797
Atomization free energy at 298.15 K (kcal/mol): -1544.032330166