Molecule SMILES: CC(C)C1(O)CC1(C)C
Rotational constants A, B, C (GHz): 2.33654, 1.21468, 1.10416
Dipole moment mu (Debye): 1.2391
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1326.986
Zero-point vibrational energy (Hartree): 0.225463
Internal energy at 0 K (Hartree): -389.492427
Internal energy at 298.15 K (Hartree): -389.481167
Enthalpy at 298.15 K (Hartree): -389.480223
Free energy at 298.15 K (Hartree): -389.52761
Heat capacity at 298.15 K (cal/mol K): 43.015
Atomization energy at 0 K (kcal/mol): -2289.9711037361
Atomization energy at 298.15 K (kcal/mol): -2305.1241910681
Atomization enthalpy at 298.15 K (kcal/mol): -2319.351075116
Atomization free energy at 298.15 K (kcal/mol): -2122.68096939