Molecule SMILES: CC1C2(O)CN(C)C12C
Rotational constants A, B, C (GHz): 1.92596, 1.51089, 1.3837
Dipole moment mu (Debye): 1.8756
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1157.624
Zero-point vibrational energy (Hartree): 0.191498
Internal energy at 0 K (Hartree): -404.301939
Internal energy at 298.15 K (Hartree): -404.291669
Enthalpy at 298.15 K (Hartree): -404.290725
Free energy at 298.15 K (Hartree): -404.336185
Heat capacity at 298.15 K (cal/mol K): 38.447
Atomization energy at 0 K (kcal/mol): -2022.1766179141
Atomization energy at 298.15 K (kcal/mol): -2035.284653415
Atomization enthalpy at 298.15 K (kcal/mol): -2047.732549448
Atomization free energy at 298.15 K (kcal/mol): -1874.046843374