Molecule SMILES: CC1=CC(=O)CC1=NO
Rotational constants A, B, C (GHz): 2.36823, 1.40114, 0.88993
Dipole moment mu (Debye): 3.5263
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1238.4256
Zero-point vibrational energy (Hartree): 0.123174
Internal energy at 0 K (Hartree): -437.896433
Internal energy at 298.15 K (Hartree): -437.887882
Enthalpy at 298.15 K (Hartree): -437.886938
Free energy at 298.15 K (Hartree): -437.929808
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1632.0699603391
Atomization energy at 298.15 K (kcal/mol): -1640.924739838
Atomization enthalpy at 298.15 K (kcal/mol): -1649.814659841
Atomization free energy at 298.15 K (kcal/mol): -1523.250487104