Molecule SMILES: CN1CC1C1OCC1O
Rotational constants A, B, C (GHz): 3.01693, 1.17206, 0.92425
Dipole moment mu (Debye): 3.2607
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1298.5244
Zero-point vibrational energy (Hartree): 0.169557
Internal energy at 0 K (Hartree): -440.217697
Internal energy at 298.15 K (Hartree): -440.208226
Enthalpy at 298.15 K (Hartree): -440.207281
Free energy at 298.15 K (Hartree): -440.253136
Heat capacity at 298.15 K (cal/mol K): 34.116
Atomization energy at 0 K (kcal/mol): -1832.980771887
Atomization energy at 298.15 K (kcal/mol): -1844.8124540821
Atomization enthalpy at 298.15 K (kcal/mol): -1856.073730596
Atomization free energy at 298.15 K (kcal/mol): -1698.714553684