Molecule SMILES: CC1OC1C1(C)NC1C
Rotational constants A, B, C (GHz): 2.16128, 1.39708, 1.09826
Dipole moment mu (Debye): 1.9945
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1247.9681
Zero-point vibrational energy (Hartree): 0.192032
Internal energy at 0 K (Hartree): -404.312487
Internal energy at 298.15 K (Hartree): -404.302404
Enthalpy at 298.15 K (Hartree): -404.30146
Free energy at 298.15 K (Hartree): -404.347529
Heat capacity at 298.15 K (cal/mol K): 37.527
Atomization energy at 0 K (kcal/mol): -2028.795582846
Atomization energy at 298.15 K (kcal/mol): -2042.0209625301
Atomization enthalpy at 298.15 K (kcal/mol): -2054.468858563
Atomization free energy at 298.15 K (kcal/mol): -1881.16530547