Molecule SMILES: CCCC1CC2CC12O
Rotational constants A, B, C (GHz): 3.2151, 0.86734, 0.79221
Dipole moment mu (Debye): 1.1272
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1579.4031
Zero-point vibrational energy (Hartree): 0.204737
Internal energy at 0 K (Hartree): -388.265518
Internal energy at 298.15 K (Hartree): -388.255697
Enthalpy at 298.15 K (Hartree): -388.254752
Free energy at 298.15 K (Hartree): -388.300396
Heat capacity at 298.15 K (cal/mol K): 37.203
Atomization energy at 0 K (kcal/mol): -2147.9262839691
Atomization energy at 298.15 K (kcal/mol): -2162.2052512641
Atomization enthalpy at 298.15 K (kcal/mol): -2175.245515793
Atomization free energy at 298.15 K (kcal/mol): -1993.8157211501