Molecule SMILES: CC1OCC11NC1(C)C
Rotational constants A, B, C (GHz): 2.62305, 1.3107, 1.0728
Dipole moment mu (Debye): 2.0079
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1245.1624
Zero-point vibrational energy (Hartree): 0.192053
Internal energy at 0 K (Hartree): -404.317353
Internal energy at 298.15 K (Hartree): -404.307425
Enthalpy at 298.15 K (Hartree): -404.306481
Free energy at 298.15 K (Hartree): -404.351774
Heat capacity at 298.15 K (cal/mol K): 37.127
Atomization energy at 0 K (kcal/mol): -2031.8490416401
Atomization energy at 298.15 K (kcal/mol): -2045.171685219
Atomization enthalpy at 298.15 K (kcal/mol): -2057.619581252
Atomization free energy at 298.15 K (kcal/mol): -1883.829081175