Molecule SMILES: CN1C2CC1C21COC1
Rotational constants A, B, C (GHz): 2.94124, 1.53157, 1.15961
Dipole moment mu (Debye): 0.8247
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1095.9773
Zero-point vibrational energy (Hartree): 0.170981
Internal energy at 0 K (Hartree): -403.035937
Internal energy at 298.15 K (Hartree): -403.027927
Enthalpy at 298.15 K (Hartree): -403.026983
Free energy at 298.15 K (Hartree): -403.06842
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1855.60058881
Atomization energy at 298.15 K (kcal/mol): -1868.349689163
Atomization enthalpy at 298.15 K (kcal/mol): -1879.611593186
Atomization free energy at 298.15 K (kcal/mol): -1719.735477675