Molecule SMILES: OCC1(CO)C2CCC12
Rotational constants A, B, C (GHz): 2.6107, 1.34525, 1.10602
Dipole moment mu (Debye): 3.0944
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1185.6143
Zero-point vibrational energy (Hartree): 0.182963
Internal energy at 0 K (Hartree): -424.182878
Internal energy at 298.15 K (Hartree): -424.173839
Enthalpy at 298.15 K (Hartree): -424.172895
Free energy at 298.15 K (Hartree): -424.216472
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1959.7357073601
Atomization energy at 298.15 K (kcal/mol): -1972.7276536961
Atomization enthalpy at 298.15 K (kcal/mol): -1984.582553724
Atomization free energy at 298.15 K (kcal/mol): -1817.934361085