Molecule SMILES: CC1CC23CC1C2CO3
Rotational constants A, B, C (GHz): 2.78052, 1.6185, 1.4115
Dipole moment mu (Debye): 1.897
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1030.5327
Zero-point vibrational energy (Hartree): 0.184218
Internal energy at 0 K (Hartree): -386.984822
Internal energy at 298.15 K (Hartree): -386.97741
Enthalpy at 298.15 K (Hartree): -386.976466
Free energy at 298.15 K (Hartree): -387.016153
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1972.1296376191
Atomization energy at 298.15 K (kcal/mol): -1986.1431686071
Atomization enthalpy at 298.15 K (kcal/mol): -1997.998068635
Atomization free energy at 298.15 K (kcal/mol): -1829.164262149