Molecule SMILES: CC12CC1C(=N)O2
Rotational constants A, B, C (GHz): 5.71776, 2.33501, 1.97675
Dipole moment mu (Debye): 3.0639
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 677.5116
Zero-point vibrational energy (Hartree): 0.113328
Internal energy at 0 K (Hartree): -324.555249
Internal energy at 298.15 K (Hartree): -324.548951
Enthalpy at 298.15 K (Hartree): -324.548007
Free energy at 298.15 K (Hartree): -324.585094
Heat capacity at 298.15 K (cal/mol K): 23.995
Atomization energy at 0 K (kcal/mol): -1362.3458843421
Atomization energy at 298.15 K (kcal/mol): -1370.836708621
Atomization enthalpy at 298.15 K (kcal/mol): -1378.541891632
Atomization free energy at 298.15 K (kcal/mol): -1269.8215648191