Molecule SMILES: CC12CCC3(CO3)C1O2
Rotational constants A, B, C (GHz): 3.4321, 1.29093, 1.16976
Dipole moment mu (Debye): 3.3077
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1125.1141
Zero-point vibrational energy (Hartree): 0.158884
Internal energy at 0 K (Hartree): -423.007779
Internal energy at 298.15 K (Hartree): -422.999745
Enthalpy at 298.15 K (Hartree): -422.9988
Free energy at 298.15 K (Hartree): -423.040039
Heat capacity at 298.15 K (cal/mol K): 31.61
Atomization energy at 0 K (kcal/mol): -1850.2021288831
Atomization energy at 298.15 K (kcal/mol): -1862.0476162761
Atomization enthalpy at 298.15 K (kcal/mol): -1872.7158967851
Atomization free energy at 298.15 K (kcal/mol): -1720.9346473741