Molecule SMILES: C1CC2C3OC2C3CO1
Rotational constants A, B, C (GHz): 3.07379, 1.6479, 1.27093
Dipole moment mu (Debye): 1.4997
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1010.4095
Zero-point vibrational energy (Hartree): 0.161861
Internal energy at 0 K (Hartree): -422.95191
Internal energy at 298.15 K (Hartree): -422.945071
Enthalpy at 298.15 K (Hartree): -422.944126
Free energy at 298.15 K (Hartree): -422.982992
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1815.1438285621
Atomization energy at 298.15 K (kcal/mol): -1827.73918921
Atomization enthalpy at 298.15 K (kcal/mol): -1838.407469719
Atomization free energy at 298.15 K (kcal/mol): -1685.1371414511