Molecule SMILES: CC1CCOCO1
Rotational constants A, B, C (GHz): 4.80044, 2.36781, 1.73184
Dipole moment mu (Debye): 1.816
Isotropic polarizability alpha (Bohr^3): 60.29
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.351
Electronic spatial extent r2 (Bohr^2): 749.913
Zero-point vibrational energy (Hartree): 0.14995
Internal energy at 0 K (Hartree): -346.864282
Internal energy at 298.15 K (Hartree): -346.85767
Enthalpy at 298.15 K (Hartree): -346.856726
Free energy at 298.15 K (Hartree): -346.894499
Heat capacity at 298.15 K (cal/mol K): 25.304
Atomization energy at 0 K (kcal/mol): -1567.852571806
Atomization energy at 298.15 K (kcal/mol): -1578.812016491
Atomization enthalpy at 298.15 K (kcal/mol): -1588.296187517
Atomization free energy at 298.15 K (kcal/mol): -1455.55732622