Molecule SMILES: CCC1OC(C=O)C1O
Rotational constants A, B, C (GHz): 2.8732, 1.10616, 1.00056
Dipole moment mu (Debye): 1.4652
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1276.9599
Zero-point vibrational energy (Hartree): 0.156581
Internal energy at 0 K (Hartree): -460.152118
Internal energy at 298.15 K (Hartree): -460.142563
Enthalpy at 298.15 K (Hartree): -460.141619
Free energy at 298.15 K (Hartree): -460.187446
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -1804.1002976711
Atomization energy at 298.15 K (kcal/mol): -1814.9907163661
Atomization enthalpy at 298.15 K (kcal/mol): -1825.659624384
Atomization free energy at 298.15 K (kcal/mol): -1676.5019901021