Molecule SMILES: CCC1OC1C(=O)CO
Rotational constants A, B, C (GHz): 2.72033, 0.94288, 0.85462
Dipole moment mu (Debye): 2.9238
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1446.3173
Zero-point vibrational energy (Hartree): 0.156247
Internal energy at 0 K (Hartree): -460.156128
Internal energy at 298.15 K (Hartree): -460.146274
Enthalpy at 298.15 K (Hartree): -460.14533
Free energy at 298.15 K (Hartree): -460.191798
Heat capacity at 298.15 K (cal/mol K): 35.015
Atomization energy at 0 K (kcal/mol): -1806.6166087611
Atomization energy at 298.15 K (kcal/mol): -1817.319402265
Atomization enthalpy at 298.15 K (kcal/mol): -1827.988310283
Atomization free energy at 298.15 K (kcal/mol): -1679.23290927