Molecule SMILES: CC(C)(O)C12CC1CC2
Rotational constants A, B, C (GHz): 2.66573, 1.31246, 1.20877
Dipole moment mu (Debye): 1.3553
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1193.5017
Zero-point vibrational energy (Hartree): 0.204299
Internal energy at 0 K (Hartree): -388.270457
Internal energy at 298.15 K (Hartree): -388.260827
Enthalpy at 298.15 K (Hartree): -388.259883
Free energy at 298.15 K (Hartree): -388.30423
Heat capacity at 298.15 K (cal/mol K): 37.992
Atomization energy at 0 K (kcal/mol): -2151.0255509201
Atomization energy at 298.15 K (kcal/mol): -2165.424372434
Atomization enthalpy at 298.15 K (kcal/mol): -2178.465264472
Atomization free energy at 298.15 K (kcal/mol): -1996.221590656