Molecule SMILES: OC1CC2CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.48788, 1.80555, 1.27657
Dipole moment mu (Debye): 3.0093
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1024.0531
Zero-point vibrational energy (Hartree): 0.159855
Internal energy at 0 K (Hartree): -422.975087
Internal energy at 298.15 K (Hartree): -422.967478
Enthalpy at 298.15 K (Hartree): -422.966534
Free energy at 298.15 K (Hartree): -423.006996
Heat capacity at 298.15 K (cal/mol K): 30.833
Atomization energy at 0 K (kcal/mol): -1829.687604655
Atomization energy at 298.15 K (kcal/mol): -1841.7997833731
Atomization enthalpy at 298.15 K (kcal/mol): -1852.468691391
Atomization free energy at 298.15 K (kcal/mol): -1700.199867487