Molecule SMILES: CN1CC1COCCO
Rotational constants A, B, C (GHz): 3.6127, 0.69881, 0.67555
Dipole moment mu (Debye): 2.7584
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1769.3913
Zero-point vibrational energy (Hartree): 0.192478
Internal energy at 0 K (Hartree): -441.432475
Internal energy at 298.15 K (Hartree): -441.422057
Enthalpy at 298.15 K (Hartree): -441.421113
Free energy at 298.15 K (Hartree): -441.469374
Heat capacity at 298.15 K (cal/mol K): 36.974
Atomization energy at 0 K (kcal/mol): -1967.4132799751
Atomization energy at 298.15 K (kcal/mol): -1980.427816635
Atomization enthalpy at 298.15 K (kcal/mol): -1992.875712668
Atomization free energy at 298.15 K (kcal/mol): -1820.69226314