Molecule SMILES: CC1C2C3C(O)C3C12O
Rotational constants A, B, C (GHz): 2.28402, 1.65356, 1.23032
Dipole moment mu (Debye): 0.9059
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1081.3723
Zero-point vibrational energy (Hartree): 0.157141
Internal energy at 0 K (Hartree): -422.926291
Internal energy at 298.15 K (Hartree): -422.91729
Enthalpy at 298.15 K (Hartree): -422.916346
Free energy at 298.15 K (Hartree): -422.95961
Heat capacity at 298.15 K (cal/mol K): 34.691
Atomization energy at 0 K (kcal/mol): -1799.0676754911
Atomization energy at 298.15 K (kcal/mol): -1810.306361681
Atomization enthalpy at 298.15 K (kcal/mol): -1820.975269699
Atomization free energy at 298.15 K (kcal/mol): -1670.4647260131