Molecule SMILES: CCC1C2OCC12CO
Rotational constants A, B, C (GHz): 3.18806, 1.02473, 0.89271
Dipole moment mu (Debye): 2.9549
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1392.399
Zero-point vibrational energy (Hartree): 0.181319
Internal energy at 0 K (Hartree): -424.17628
Internal energy at 298.15 K (Hartree): -424.166657
Enthalpy at 298.15 K (Hartree): -424.165713
Free energy at 298.15 K (Hartree): -424.21116
Heat capacity at 298.15 K (cal/mol K): 35.296
Atomization energy at 0 K (kcal/mol): -1955.5954029781
Atomization energy at 298.15 K (kcal/mol): -1968.220884058
Atomization enthalpy at 298.15 K (kcal/mol): -1980.075784086
Atomization free energy at 298.15 K (kcal/mol): -1814.601033277