Molecule SMILES: CCC1COC1CO
Rotational constants A, B, C (GHz): 3.85697, 1.21743, 1.01128
Dipole moment mu (Debye): 2.7902
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1203.8065
Zero-point vibrational energy (Hartree): 0.176721
Internal energy at 0 K (Hartree): -386.119425
Internal energy at 298.15 K (Hartree): -386.110462
Enthalpy at 298.15 K (Hartree): -386.109518
Free energy at 298.15 K (Hartree): -386.153612
Heat capacity at 298.15 K (cal/mol K): 32.16
Atomization energy at 0 K (kcal/mol): -1823.766429731
Atomization energy at 298.15 K (kcal/mol): -1835.916886498
Atomization enthalpy at 298.15 K (kcal/mol): -1847.17941803
Atomization free energy at 298.15 K (kcal/mol): -1691.4643146981