Molecule SMILES: C(C1CCOC1)N1CC1
Rotational constants A, B, C (GHz): 3.87559, 0.93516, 0.84335
Dipole moment mu (Debye): 0.9785
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1442.7907
Zero-point vibrational energy (Hartree): 0.195856
Internal energy at 0 K (Hartree): -404.316238
Internal energy at 298.15 K (Hartree): -404.307419
Enthalpy at 298.15 K (Hartree): -404.306474
Free energy at 298.15 K (Hartree): -404.351235
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -2031.1493691051
Atomization energy at 298.15 K (kcal/mol): -2045.167920165
Atomization enthalpy at 298.15 K (kcal/mol): -2057.615188689
Atomization free energy at 298.15 K (kcal/mol): -1883.490853824