Molecule SMILES: O=C1C2CCC11CCC21
Rotational constants A, B, C (GHz): 2.46762, 1.90828, 1.6011
Dipole moment mu (Debye): 2.8531
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 944.6527
Zero-point vibrational energy (Hartree): 0.1616
Internal energy at 0 K (Hartree): -385.860286
Internal energy at 298.15 K (Hartree): -385.853239
Enthalpy at 298.15 K (Hartree): -385.852295
Free energy at 298.15 K (Hartree): -385.891388
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1894.324796709
Atomization energy at 298.15 K (kcal/mol): -1906.7902629941
Atomization enthalpy at 298.15 K (kcal/mol): -1917.459171012
Atomization free energy at 298.15 K (kcal/mol): -1764.5866834501