Molecule SMILES: COC12CCC1CC2
Rotational constants A, B, C (GHz): 3.34854, 1.85183, 1.4857
Dipole moment mu (Debye): 0.9448
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 941.726
Zero-point vibrational energy (Hartree): 0.176996
Internal energy at 0 K (Hartree): -348.970921
Internal energy at 298.15 K (Hartree): -348.962817
Enthalpy at 298.15 K (Hartree): -348.961872
Free energy at 298.15 K (Hartree): -349.004388
Heat capacity at 298.15 K (cal/mol K): 30.421
Atomization energy at 0 K (kcal/mol): -1867.254685958
Atomization energy at 298.15 K (kcal/mol): -1879.944800465
Atomization enthalpy at 298.15 K (kcal/mol): -1891.206704488
Atomization free energy at 298.15 K (kcal/mol): -1734.756788117