Molecule SMILES: CC1C2CC3(CO3)C12O
Rotational constants A, B, C (GHz): 2.28881, 1.59702, 1.3713
Dipole moment mu (Debye): 1.0965
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1057.5575
Zero-point vibrational energy (Hartree): 0.157694
Internal energy at 0 K (Hartree): -422.971353
Internal energy at 298.15 K (Hartree): -422.962648
Enthalpy at 298.15 K (Hartree): -422.961704
Free energy at 298.15 K (Hartree): -423.004245
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1827.3444860491
Atomization energy at 298.15 K (kcal/mol): -1838.7689149031
Atomization enthalpy at 298.15 K (kcal/mol): -1849.437822921
Atomization free energy at 298.15 K (kcal/mol): -1698.4735902281