Molecule SMILES: CC1OCCCC(=O)O1
Rotational constants A, B, C (GHz): 2.09141, 1.76246, 1.12814
Dipole moment mu (Debye): 3.5123
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1121.3783
Zero-point vibrational energy (Hartree): 0.159622
Internal energy at 0 K (Hartree): -460.20314
Internal energy at 298.15 K (Hartree): -460.194514
Enthalpy at 298.15 K (Hartree): -460.19357
Free energy at 298.15 K (Hartree): -460.236943
Heat capacity at 298.15 K (cal/mol K): 32.084
Atomization energy at 0 K (kcal/mol): -1836.1170618691
Atomization energy at 298.15 K (kcal/mol): -1847.5904364251
Atomization enthalpy at 298.15 K (kcal/mol): -1858.259344443
Atomization free energy at 298.15 K (kcal/mol): -1707.5618030751