Molecule SMILES: OCCC1CC1O
Rotational constants A, B, C (GHz): 5.93201, 1.28421, 1.15951
Dipole moment mu (Debye): 2.4056
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1021.6565
Zero-point vibrational energy (Hartree): 0.147245
Internal energy at 0 K (Hartree): -346.825923
Internal energy at 298.15 K (Hartree): -346.81777
Enthalpy at 298.15 K (Hartree): -346.816826
Free energy at 298.15 K (Hartree): -346.858577
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1543.781954075
Atomization energy at 298.15 K (kcal/mol): -1553.774407391
Atomization enthalpy at 298.15 K (kcal/mol): -1563.258578417
Atomization free energy at 298.15 K (kcal/mol): -1433.015947922