Molecule SMILES: CN1C2CC1COC2
Rotational constants A, B, C (GHz): 3.76752, 1.94974, 1.75605
Dipole moment mu (Debye): 1.7673
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 842.7129
Zero-point vibrational energy (Hartree): 0.167655
Internal energy at 0 K (Hartree): -365.027315
Internal energy at 298.15 K (Hartree): -365.020373
Enthalpy at 298.15 K (Hartree): -365.019429
Free energy at 298.15 K (Hartree): -365.057971
Heat capacity at 298.15 K (cal/mol K): 27.762
Atomization energy at 0 K (kcal/mol): -1754.03825716
Atomization energy at 298.15 K (kcal/mol): -1766.568356872
Atomization enthalpy at 298.15 K (kcal/mol): -1777.237892399
Atomization free energy at 298.15 K (kcal/mol): -1626.153805487