Molecule SMILES: CC1C2C3C1OC23CO
Rotational constants A, B, C (GHz): 3.91368, 1.13343, 1.08885
Dipole moment mu (Debye): 2.0064
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1194.6492
Zero-point vibrational energy (Hartree): 0.158539
Internal energy at 0 K (Hartree): -422.954532
Internal energy at 298.15 K (Hartree): -422.946198
Enthalpy at 298.15 K (Hartree): -422.945254
Free energy at 298.15 K (Hartree): -422.987535
Heat capacity at 298.15 K (cal/mol K): 32.095
Atomization energy at 0 K (kcal/mol): -1816.78915716
Atomization energy at 298.15 K (kcal/mol): -1828.446391853
Atomization enthalpy at 298.15 K (kcal/mol): -1839.115299871
Atomization free energy at 298.15 K (kcal/mol): -1687.987914838