Molecule SMILES: CC1OCCCC1=O
Rotational constants A, B, C (GHz): 2.90824, 2.12738, 1.32714
Dipole moment mu (Debye): 2.701
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 938.9512
Zero-point vibrational energy (Hartree): 0.15408
Internal energy at 0 K (Hartree): -384.971381
Internal energy at 298.15 K (Hartree): -384.963589
Enthalpy at 298.15 K (Hartree): -384.962645
Free energy at 298.15 K (Hartree): -385.003555
Heat capacity at 298.15 K (cal/mol K): 29.22
Atomization energy at 0 K (kcal/mol): -1731.2101072491
Atomization energy at 298.15 K (kcal/mol): -1742.318271567
Atomization enthalpy at 298.15 K (kcal/mol): -1752.394811089
Atomization free energy at 298.15 K (kcal/mol): -1611.015778371