Molecule SMILES: CC(=O)CCOC1CC1
Rotational constants A, B, C (GHz): 5.46843, 0.59149, 0.56068
Dipole moment mu (Debye): 1.6152
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 2010.8587
Zero-point vibrational energy (Hartree): 0.17904
Internal energy at 0 K (Hartree): -424.224274
Internal energy at 298.15 K (Hartree): -424.213764
Enthalpy at 298.15 K (Hartree): -424.212819
Free energy at 298.15 K (Hartree): -424.262055
Heat capacity at 298.15 K (cal/mol K): 36.48
Atomization energy at 0 K (kcal/mol): -1985.712069924
Atomization energy at 298.15 K (kcal/mol): -1997.7809505211
Atomization enthalpy at 298.15 K (kcal/mol): -2009.6352230401
Atomization free energy at 298.15 K (kcal/mol): -1846.538103832