Molecule SMILES: CC1CC23CC2(CO3)O1
Rotational constants A, B, C (GHz): 3.47184, 1.39499, 1.34497
Dipole moment mu (Debye): 1.2012
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1043.8027
Zero-point vibrational energy (Hartree): 0.159334
Internal energy at 0 K (Hartree): -422.967555
Internal energy at 298.15 K (Hartree): -422.959895
Enthalpy at 298.15 K (Hartree): -422.958951
Free energy at 298.15 K (Hartree): -422.999452
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1824.9612068671
Atomization energy at 298.15 K (kcal/mol): -1837.0413826261
Atomization enthalpy at 298.15 K (kcal/mol): -1847.7102906441
Atomization free energy at 298.15 K (kcal/mol): -1695.4659395911