Molecule SMILES: C1CC1(CO)OCCO
Rotational constants A, B, C (GHz): 2.48668, 1.20031, 0.94375
Dipole moment mu (Debye): 2.5876
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1315.5238
Zero-point vibrational energy (Hartree): 0.181378
Internal energy at 0 K (Hartree): -461.32702
Internal energy at 298.15 K (Hartree): -461.317271
Enthalpy at 298.15 K (Hartree): -461.316327
Free energy at 298.15 K (Hartree): -461.361694
Heat capacity at 298.15 K (cal/mol K): 36.454
Atomization energy at 0 K (kcal/mol): -1913.5102568751
Atomization energy at 298.15 K (kcal/mol): -1926.056044312
Atomization enthalpy at 298.15 K (kcal/mol): -1937.91094434
Atomization free energy at 298.15 K (kcal/mol): -1772.130596648