Molecule SMILES: CCC1COCC(=O)O1
Rotational constants A, B, C (GHz): 2.58073, 1.28025, 0.90284
Dipole moment mu (Debye): 3.6351
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1298.015
Zero-point vibrational energy (Hartree): 0.159171
Internal energy at 0 K (Hartree): -460.200531
Internal energy at 298.15 K (Hartree): -460.191689
Enthalpy at 298.15 K (Hartree): -460.190745
Free energy at 298.15 K (Hartree): -460.234592
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1834.4798908881
Atomization energy at 298.15 K (kcal/mol): -1845.8177235
Atomization enthalpy at 298.15 K (kcal/mol): -1856.486631518
Atomization free energy at 298.15 K (kcal/mol): -1706.0865294161