Molecule SMILES: CC1=CC(CC1O)=NO
Rotational constants A, B, C (GHz): 3.03242, 1.09627, 0.85561
Dipole moment mu (Debye): 1.0005
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1337.2714
Zero-point vibrational energy (Hartree): 0.146437
Internal energy at 0 K (Hartree): -439.066551
Internal energy at 298.15 K (Hartree): -439.057302
Enthalpy at 298.15 K (Hartree): -439.056358
Free energy at 298.15 K (Hartree): -439.101318
Heat capacity at 298.15 K (cal/mol K): 34.164
Atomization energy at 0 K (kcal/mol): -1738.4779164871
Atomization energy at 298.15 K (kcal/mol): -1748.6718001921
Atomization enthalpy at 298.15 K (kcal/mol): -1758.747712205
Atomization free energy at 298.15 K (kcal/mol): -1617.1609740081