Molecule SMILES: O=CC1(CN2CC2)CO1
Rotational constants A, B, C (GHz): 2.5592, 1.25804, 0.97969
Dipole moment mu (Debye): 2.9661
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1239.5091
Zero-point vibrational energy (Hartree): 0.145341
Internal energy at 0 K (Hartree): -439.030913
Internal energy at 298.15 K (Hartree): -439.022026
Enthalpy at 298.15 K (Hartree): -439.021082
Free energy at 298.15 K (Hartree): -439.065299
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1716.114750745
Atomization energy at 298.15 K (kcal/mol): -1726.535792708
Atomization enthalpy at 298.15 K (kcal/mol): -1736.611704721
Atomization free energy at 298.15 K (kcal/mol): -1594.558727337