Molecule SMILES: CC(C)C(=O)C1COC1
Rotational constants A, B, C (GHz): 3.2477, 0.92274, 0.91535
Dipole moment mu (Debye): 3.3375
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1426.7854
Zero-point vibrational energy (Hartree): 0.180698
Internal energy at 0 K (Hartree): -424.225564
Internal energy at 298.15 K (Hartree): -424.215472
Enthalpy at 298.15 K (Hartree): -424.214528
Free energy at 298.15 K (Hartree): -424.262178
Heat capacity at 298.15 K (cal/mol K): 35.413
Atomization energy at 0 K (kcal/mol): -1986.5215565341
Atomization energy at 298.15 K (kcal/mol): -1998.852735893
Atomization enthalpy at 298.15 K (kcal/mol): -2010.707635921
Atomization free energy at 298.15 K (kcal/mol): -1846.615287439