Molecule SMILES: CC(C)(O)C12CC1CO2
Rotational constants A, B, C (GHz): 2.6803, 1.3868, 1.26535
Dipole moment mu (Debye): 1.8309
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1126.5316
Zero-point vibrational energy (Hartree): 0.17999
Internal energy at 0 K (Hartree): -424.188546
Internal energy at 298.15 K (Hartree): -424.179072
Enthalpy at 298.15 K (Hartree): -424.178128
Free energy at 298.15 K (Hartree): -424.22229
Heat capacity at 298.15 K (cal/mol K): 36.618
Atomization energy at 0 K (kcal/mol): -1963.292428372
Atomization energy at 298.15 K (kcal/mol): -1976.0114082931
Atomization enthalpy at 298.15 K (kcal/mol): -1987.866308321
Atomization free energy at 298.15 K (kcal/mol): -1821.585208447