Molecule SMILES: OCC1CC2(CO)CC12
Rotational constants A, B, C (GHz): 4.75735, 0.82302, 0.77002
Dipole moment mu (Debye): 2.0483
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1509.0607
Zero-point vibrational energy (Hartree): 0.182188
Internal energy at 0 K (Hartree): -424.182935
Internal energy at 298.15 K (Hartree): -424.173449
Enthalpy at 298.15 K (Hartree): -424.172505
Free energy at 298.15 K (Hartree): -424.217392
Heat capacity at 298.15 K (cal/mol K): 35.543
Atomization energy at 0 K (kcal/mol): -1959.7714753731
Atomization energy at 298.15 K (kcal/mol): -1972.482925186
Atomization enthalpy at 298.15 K (kcal/mol): -1984.337825214
Atomization free energy at 298.15 K (kcal/mol): -1818.5116693651