Molecule SMILES: CC12OC1C=CC2=NO
Rotational constants A, B, C (GHz): 2.74212, 1.5409, 1.09902
Dipole moment mu (Debye): 1.7955
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1083.9832
Zero-point vibrational energy (Hartree): 0.123324
Internal energy at 0 K (Hartree): -437.835784
Internal energy at 298.15 K (Hartree): -437.827751
Enthalpy at 298.15 K (Hartree): -437.826807
Free energy at 298.15 K (Hartree): -437.868111
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1594.0121669981
Atomization energy at 298.15 K (kcal/mol): -1603.1919961591
Atomization enthalpy at 298.15 K (kcal/mol): -1612.081916162
Atomization free energy at 298.15 K (kcal/mol): -1484.5350643311