Molecule SMILES: CC(=NO)c1ccc[nH]1
Rotational constants A, B, C (GHz): 4.25887, 1.02882, 0.83296
Dipole moment mu (Debye): 2.0585
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1328.1189
Zero-point vibrational energy (Hartree): 0.136272
Internal energy at 0 K (Hartree): -418.010397
Internal energy at 298.15 K (Hartree): -418.001645
Enthalpy at 298.15 K (Hartree): -418.000701
Free energy at 298.15 K (Hartree): -418.044422
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -1691.3124575201
Atomization energy at 298.15 K (kcal/mol): -1700.929660454
Atomization enthalpy at 298.15 K (kcal/mol): -1710.412576462
Atomization free energy at 298.15 K (kcal/mol): -1576.163301002