Molecule SMILES: C1CCC2OC2CC1
Rotational constants A, B, C (GHz): 3.03408, 2.05495, 1.38079
Dipole moment mu (Debye): 2.0322
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 939.0652
Zero-point vibrational energy (Hartree): 0.179957
Internal energy at 0 K (Hartree): -349.005688
Internal energy at 298.15 K (Hartree): -348.998592
Enthalpy at 298.15 K (Hartree): -348.997648
Free energy at 298.15 K (Hartree): -349.036644
Heat capacity at 298.15 K (cal/mol K): 28.636
Atomization energy at 0 K (kcal/mol): -1889.0712913611
Atomization energy at 298.15 K (kcal/mol): -1902.39393494
Atomization enthalpy at 298.15 K (kcal/mol): -1913.656466472
Atomization free energy at 298.15 K (kcal/mol): -1754.9977184211