Molecule SMILES: CC12CCC3CC1C2O3
Rotational constants A, B, C (GHz): 2.74616, 1.76912, 1.50938
Dipole moment mu (Debye): 1.3593
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 992.0419
Zero-point vibrational energy (Hartree): 0.185783
Internal energy at 0 K (Hartree): -387.105722
Internal energy at 298.15 K (Hartree): -387.098337
Enthalpy at 298.15 K (Hartree): -387.097393
Free energy at 298.15 K (Hartree): -387.137057
Heat capacity at 298.15 K (cal/mol K): 30.644
Atomization energy at 0 K (kcal/mol): -2047.9954757191
Atomization energy at 298.15 K (kcal/mol): -2062.0259494501
Atomization enthalpy at 298.15 K (kcal/mol): -2073.880849478
Atomization free energy at 298.15 K (kcal/mol): -1905.0326102851