Molecule SMILES: CCC(COC=O)C=O
Rotational constants A, B, C (GHz): 2.91785, 0.78834, 0.68169
Dipole moment mu (Debye): 5.3819
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1662.6642
Zero-point vibrational energy (Hartree): 0.155558
Internal energy at 0 K (Hartree): -460.194192
Internal energy at 298.15 K (Hartree): -460.183664
Enthalpy at 298.15 K (Hartree): -460.18272
Free energy at 298.15 K (Hartree): -460.231896
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -1830.5021113371
Atomization energy at 298.15 K (kcal/mol): -1840.7819637751
Atomization enthalpy at 298.15 K (kcal/mol): -1851.4508717931
Atomization free energy at 298.15 K (kcal/mol): -1704.394765152