Molecule SMILES: CC1OCCC(O)C1C
Rotational constants A, B, C (GHz): 2.27415, 1.46726, 1.06768
Dipole moment mu (Debye): 1.6744
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1228.5644
Zero-point vibrational energy (Hartree): 0.206121
Internal energy at 0 K (Hartree): -425.443059
Internal energy at 298.15 K (Hartree): -425.433585
Enthalpy at 298.15 K (Hartree): -425.432641
Free energy at 298.15 K (Hartree): -425.476473
Heat capacity at 298.15 K (cal/mol K): 37.038
Atomization energy at 0 K (kcal/mol): -2122.6590065751
Atomization energy at 298.15 K (kcal/mol): -2137.155091984
Atomization enthalpy at 298.15 K (kcal/mol): -2150.195984022
Atomization free energy at 298.15 K (kcal/mol): -1967.373746908