Molecule SMILES: CC1NC11C(C)OC1C
Rotational constants A, B, C (GHz): 2.06662, 1.48964, 1.13675
Dipole moment mu (Debye): 1.8328
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1223.3369
Zero-point vibrational energy (Hartree): 0.192511
Internal energy at 0 K (Hartree): -404.318434
Internal energy at 298.15 K (Hartree): -404.308651
Enthalpy at 298.15 K (Hartree): -404.307707
Free energy at 298.15 K (Hartree): -404.352775
Heat capacity at 298.15 K (cal/mol K): 36.829
Atomization energy at 0 K (kcal/mol): -2032.5273788691
Atomization energy at 298.15 K (kcal/mol): -2045.9410112531
Atomization enthalpy at 298.15 K (kcal/mol): -2058.388907286
Atomization free energy at 298.15 K (kcal/mol): -1884.457217684