Molecule SMILES: CN1C2CC3OC3C12
Rotational constants A, B, C (GHz): 3.35187, 2.26538, 2.02071
Dipole moment mu (Debye): 1.7736
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 762.4541
Zero-point vibrational energy (Hartree): 0.143098
Internal energy at 0 K (Hartree): -363.808618
Internal energy at 298.15 K (Hartree): -363.801836
Enthalpy at 298.15 K (Hartree): -363.800891
Free energy at 298.15 K (Hartree): -363.839391
Heat capacity at 298.15 K (cal/mol K): 26.487
Atomization energy at 0 K (kcal/mol): -1617.146541301
Atomization energy at 298.15 K (kcal/mol): -1627.999936965
Atomization enthalpy at 298.15 K (kcal/mol): -1637.482852973
Atomization free energy at 298.15 K (kcal/mol): -1502.706469953