Molecule SMILES: CC1(C)C(CO)OC1=O
Rotational constants A, B, C (GHz): 2.39132, 1.24949, 1.03854
Dipole moment mu (Debye): 3.0257
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1234.7321
Zero-point vibrational energy (Hartree): 0.157325
Internal energy at 0 K (Hartree): -460.193827
Internal energy at 298.15 K (Hartree): -460.184125
Enthalpy at 298.15 K (Hartree): -460.183181
Free energy at 298.15 K (Hartree): -460.228388
Heat capacity at 298.15 K (cal/mol K): 35.157
Atomization energy at 0 K (kcal/mol): -1830.2730705521
Atomization energy at 298.15 K (kcal/mol): -1841.0712454241
Atomization enthalpy at 298.15 K (kcal/mol): -1851.7401534421
Atomization free energy at 298.15 K (kcal/mol): -1702.1934635801