Molecule SMILES: CN1CC1C1CCOC1
Rotational constants A, B, C (GHz): 3.58389, 0.97997, 0.85144
Dipole moment mu (Debye): 0.724
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1418.089
Zero-point vibrational energy (Hartree): 0.19514
Internal energy at 0 K (Hartree): -404.316449
Internal energy at 298.15 K (Hartree): -404.307256
Enthalpy at 298.15 K (Hartree): -404.306312
Free energy at 298.15 K (Hartree): -404.351769
Heat capacity at 298.15 K (cal/mol K): 33.678
Atomization energy at 0 K (kcal/mol): -2031.281773504
Atomization energy at 298.15 K (kcal/mol): -2045.0656361981
Atomization enthalpy at 298.15 K (kcal/mol): -2057.513532231
Atomization free energy at 298.15 K (kcal/mol): -1883.82594363