Molecule SMILES: CCC1OCCC1CO
Rotational constants A, B, C (GHz): 2.35047, 1.16667, 0.86534
Dipole moment mu (Debye): 1.0215
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1423.1448
Zero-point vibrational energy (Hartree): 0.205977
Internal energy at 0 K (Hartree): -425.432666
Internal energy at 298.15 K (Hartree): -425.42262
Enthalpy at 298.15 K (Hartree): -425.421675
Free energy at 298.15 K (Hartree): -425.468167
Heat capacity at 298.15 K (cal/mol K): 36.654
Atomization energy at 0 K (kcal/mol): -2116.1373055381
Atomization energy at 298.15 K (kcal/mol): -2130.274455799
Atomization enthalpy at 298.15 K (kcal/mol): -2143.314720328
Atomization free energy at 298.15 K (kcal/mol): -1962.161657154