Molecule SMILES: CC(C)C1(CO)CC1C
Rotational constants A, B, C (GHz): 1.7714, 1.38848, 1.07569
Dipole moment mu (Debye): 1.3358
Isotropic polarizability alpha (Bohr^3): 89.04
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1338.5877
Zero-point vibrational energy (Hartree): 0.227046
Internal energy at 0 K (Hartree): -389.477619
Internal energy at 298.15 K (Hartree): -389.466571
Enthalpy at 298.15 K (Hartree): -389.465627
Free energy at 298.15 K (Hartree): -389.512935
Heat capacity at 298.15 K (cal/mol K): 41.698
Atomization energy at 0 K (kcal/mol): -2280.6789504641
Atomization energy at 298.15 K (kcal/mol): -2295.9650697041
Atomization enthalpy at 298.15 K (kcal/mol): -2310.191953752
Atomization free energy at 298.15 K (kcal/mol): -2113.4722748151