Molecule SMILES: CC1C2OC2CCC1O
Rotational constants A, B, C (GHz): 2.26011, 1.76069, 1.33873
Dipole moment mu (Debye): 2.7934
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1061.5376
Zero-point vibrational energy (Hartree): 0.18427
Internal energy at 0 K (Hartree): -424.231562
Internal energy at 298.15 K (Hartree): -424.223284
Enthalpy at 298.15 K (Hartree): -424.222339
Free energy at 298.15 K (Hartree): -424.263898
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1990.2853555161
Atomization energy at 298.15 K (kcal/mol): -2003.754836201
Atomization enthalpy at 298.15 K (kcal/mol): -2015.60910872
Atomization free energy at 298.15 K (kcal/mol): -1847.694602919