Molecule SMILES: CC1C(O)C=CC1=NO
Rotational constants A, B, C (GHz): 2.82528, 1.26834, 0.96186
Dipole moment mu (Debye): 0.9706
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1220.3938
Zero-point vibrational energy (Hartree): 0.147149
Internal energy at 0 K (Hartree): -439.057891
Internal energy at 298.15 K (Hartree): -439.048952
Enthalpy at 298.15 K (Hartree): -439.048007
Free energy at 298.15 K (Hartree): -439.091687
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1733.0436885471
Atomization energy at 298.15 K (kcal/mol): -1743.432100042
Atomization enthalpy at 298.15 K (kcal/mol): -1753.507384546
Atomization free energy at 298.15 K (kcal/mol): -1611.117434829