Molecule SMILES: O=C1C2CN3CC3C1O2
Rotational constants A, B, C (GHz): 2.64253, 1.8625, 1.66907
Dipole moment mu (Debye): 1.0717
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 876.9021
Zero-point vibrational energy (Hartree): 0.125881
Internal energy at 0 K (Hartree): -437.843653
Internal energy at 298.15 K (Hartree): -437.837035
Enthalpy at 298.15 K (Hartree): -437.836091
Free energy at 298.15 K (Hartree): -437.8745
Heat capacity at 298.15 K (cal/mol K): 26.647
Atomization energy at 0 K (kcal/mol): -1598.9500353191
Atomization energy at 298.15 K (kcal/mol): -1609.017789715
Atomization enthalpy at 298.15 K (kcal/mol): -1617.907709718
Atomization free energy at 298.15 K (kcal/mol): -1488.5442193321