Molecule SMILES: CN1CC1C1CC2OC12
Rotational constants A, B, C (GHz): 3.81639, 1.07375, 0.93875
Dipole moment mu (Debye): 2.6556
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1290.1709
Zero-point vibrational energy (Hartree): 0.170598
Internal energy at 0 K (Hartree): -403.068077
Internal energy at 298.15 K (Hartree): -403.059678
Enthalpy at 298.15 K (Hartree): -403.058733
Free energy at 298.15 K (Hartree): -403.101462
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -1875.7687280701
Atomization energy at 298.15 K (kcal/mol): -1888.2737274221
Atomization enthalpy at 298.15 K (kcal/mol): -1899.535003936
Atomization free energy at 298.15 K (kcal/mol): -1740.4696300531