Molecule SMILES: CC(C)C(=O)OCCO
Rotational constants A, B, C (GHz): 3.10796, 0.8069, 0.78203
Dipole moment mu (Debye): 1.7073
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1608.2936
Zero-point vibrational energy (Hartree): 0.179898
Internal energy at 0 K (Hartree): -461.401955
Internal energy at 298.15 K (Hartree): -461.391057
Enthalpy at 298.15 K (Hartree): -461.390113
Free energy at 298.15 K (Hartree): -461.439968
Heat capacity at 298.15 K (cal/mol K): 37.93
Atomization energy at 0 K (kcal/mol): -1960.5326437901
Atomization energy at 298.15 K (kcal/mol): -1972.357423386
Atomization enthalpy at 298.15 K (kcal/mol): -1984.212323414
Atomization free energy at 298.15 K (kcal/mol): -1821.2482361141