Molecule SMILES: CC(C)C1C(O)C1CO
Rotational constants A, B, C (GHz): 2.49695, 1.09412, 0.91753
Dipole moment mu (Debye): 2.434
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1402.2565
Zero-point vibrational energy (Hartree): 0.204488
Internal energy at 0 K (Hartree): -425.408702
Internal energy at 298.15 K (Hartree): -425.398275
Enthalpy at 298.15 K (Hartree): -425.397331
Free energy at 298.15 K (Hartree): -425.444009
Heat capacity at 298.15 K (cal/mol K): 39.159
Atomization energy at 0 K (kcal/mol): -2101.0996798621
Atomization energy at 298.15 K (kcal/mol): -2114.9977491941
Atomization enthalpy at 298.15 K (kcal/mol): -2128.0386412321
Atomization free energy at 298.15 K (kcal/mol): -1947.0022947321