Molecule SMILES: CC1(CCOC1)N1CC1
Rotational constants A, B, C (GHz): 3.28303, 1.15542, 1.12027
Dipole moment mu (Debye): 1.6584
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1220.2374
Zero-point vibrational energy (Hartree): 0.194909
Internal energy at 0 K (Hartree): -404.317083
Internal energy at 298.15 K (Hartree): -404.3082
Enthalpy at 298.15 K (Hartree): -404.307256
Free energy at 298.15 K (Hartree): -404.351338
Heat capacity at 298.15 K (cal/mol K): 34.082
Atomization energy at 0 K (kcal/mol): -2031.6796142101
Atomization energy at 298.15 K (kcal/mol): -2045.658004694
Atomization enthalpy at 298.15 K (kcal/mol): -2058.105900727
Atomization free energy at 298.15 K (kcal/mol): -1883.555487251