Molecule SMILES: CCC1OC(=O)C1O
Rotational constants A, B, C (GHz): 3.38178, 1.56783, 1.20553
Dipole moment mu (Debye): 2.8808
Isotropic polarizability alpha (Bohr^3): 61.08
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1008.1937
Zero-point vibrational energy (Hartree): 0.129101
Internal energy at 0 K (Hartree): -420.901681
Internal energy at 298.15 K (Hartree): -420.893253
Enthalpy at 298.15 K (Hartree): -420.892309
Free energy at 298.15 K (Hartree): -420.935028
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1551.1394971001
Atomization energy at 298.15 K (kcal/mol): -1560.070832697
Atomization enthalpy at 298.15 K (kcal/mol): -1568.961380209
Atomization free energy at 298.15 K (kcal/mol): -1444.796174379