Molecule SMILES: O=C1CC2(CC2)C2CC12
Rotational constants A, B, C (GHz): 2.90051, 1.46631, 1.14953
Dipole moment mu (Debye): 3.156
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1103.0939
Zero-point vibrational energy (Hartree): 0.160356
Internal energy at 0 K (Hartree): -385.899052
Internal energy at 298.15 K (Hartree): -385.891465
Enthalpy at 298.15 K (Hartree): -385.890521
Free energy at 298.15 K (Hartree): -385.931071
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1918.650810603
Atomization energy at 298.15 K (kcal/mol): -1930.7774220281
Atomization enthalpy at 298.15 K (kcal/mol): -1941.446330046
Atomization free energy at 298.15 K (kcal/mol): -1789.488123097