Molecule SMILES: CC1OCC(C)C(=O)O1
Rotational constants A, B, C (GHz): 2.44169, 1.50057, 1.10171
Dipole moment mu (Debye): 3.4076
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1156.8484
Zero-point vibrational energy (Hartree): 0.158903
Internal energy at 0 K (Hartree): -460.213491
Internal energy at 298.15 K (Hartree): -460.204645
Enthalpy at 298.15 K (Hartree): -460.203701
Free energy at 298.15 K (Hartree): -460.247258
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -1842.6124075281
Atomization energy at 298.15 K (kcal/mol): -1853.9477301041
Atomization enthalpy at 298.15 K (kcal/mol): -1864.616638122
Atomization free energy at 298.15 K (kcal/mol): -1714.0345584101