Molecule SMILES: O=C1CCC2CC12
Rotational constants A, B, C (GHz): 4.52645, 2.80745, 2.04297
Dipole moment mu (Debye): 3.1917
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 654.7184
Zero-point vibrational energy (Hartree): 0.127011
Internal energy at 0 K (Hartree): -308.542644
Internal energy at 298.15 K (Hartree): -308.536796
Enthalpy at 298.15 K (Hartree): -308.535852
Free energy at 298.15 K (Hartree): -308.572188
Heat capacity at 298.15 K (cal/mol K): 22.829
Atomization energy at 0 K (kcal/mol): -1503.040304741
Atomization energy at 298.15 K (kcal/mol): -1512.702688323
Atomization enthalpy at 298.15 K (kcal/mol): -1521.000867339
Atomization free energy at 298.15 K (kcal/mol): -1403.949731042