Molecule SMILES: CC1NC11COC1(C)C
Rotational constants A, B, C (GHz): 2.61198, 1.23966, 1.19529
Dipole moment mu (Debye): 1.9975
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1221.8257
Zero-point vibrational energy (Hartree): 0.191847
Internal energy at 0 K (Hartree): -404.318632
Internal energy at 298.15 K (Hartree): -404.308706
Enthalpy at 298.15 K (Hartree): -404.307762
Free energy at 298.15 K (Hartree): -404.352999
Heat capacity at 298.15 K (cal/mol K): 37.384
Atomization energy at 0 K (kcal/mol): -2032.651625651
Atomization energy at 298.15 K (kcal/mol): -2045.975524248
Atomization enthalpy at 298.15 K (kcal/mol): -2058.423420281
Atomization free energy at 298.15 K (kcal/mol): -1884.5977797