Molecule SMILES: CC1COCCC(=O)O1
Rotational constants A, B, C (GHz): 2.05765, 1.74168, 1.13342
Dipole moment mu (Debye): 4.3657
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1123.8268
Zero-point vibrational energy (Hartree): 0.159853
Internal energy at 0 K (Hartree): -460.1896
Internal energy at 298.15 K (Hartree): -460.181048
Enthalpy at 298.15 K (Hartree): -460.180104
Free energy at 298.15 K (Hartree): -460.223273
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1827.6205900091
Atomization energy at 298.15 K (kcal/mol): -1839.140400231
Atomization enthalpy at 298.15 K (kcal/mol): -1849.809308249
Atomization free energy at 298.15 K (kcal/mol): -1698.9837550451