Molecule SMILES: COCC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.30351, 0.87855, 0.77295
Dipole moment mu (Debye): 1.7023
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1546.3699
Zero-point vibrational energy (Hartree): 0.181167
Internal energy at 0 K (Hartree): -424.172972
Internal energy at 298.15 K (Hartree): -424.16332
Enthalpy at 298.15 K (Hartree): -424.162376
Free energy at 298.15 K (Hartree): -424.208463
Heat capacity at 298.15 K (cal/mol K): 34.569
Atomization energy at 0 K (kcal/mol): -1953.5196032061
Atomization energy at 298.15 K (kcal/mol): -1966.1268865251
Atomization enthalpy at 298.15 K (kcal/mol): -1977.981786553
Atomization free energy at 298.15 K (kcal/mol): -1812.908641504