Molecule SMILES: CC1C=CC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.3696, 1.93425, 1.24512
Dipole moment mu (Debye): 2.6548
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1022.7751
Zero-point vibrational energy (Hartree): 0.149239
Internal energy at 0 K (Hartree): -401.963273
Internal energy at 298.15 K (Hartree): -401.955631
Enthalpy at 298.15 K (Hartree): -401.954687
Free energy at 298.15 K (Hartree): -401.995462
Heat capacity at 298.15 K (cal/mol K): 29.78
Atomization energy at 0 K (kcal/mol): -1810.3458947481
Atomization energy at 298.15 K (kcal/mol): -1821.548812925
Atomization enthalpy at 298.15 K (kcal/mol): -1831.624724938
Atomization free energy at 298.15 K (kcal/mol): -1687.667257739