Molecule SMILES: CC1C2CC2CCC1O
Rotational constants A, B, C (GHz): 2.122, 1.76158, 1.28519
Dipole moment mu (Debye): 1.4857
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1118.0842
Zero-point vibrational energy (Hartree): 0.20777
Internal energy at 0 K (Hartree): -388.296906
Internal energy at 298.15 K (Hartree): -388.288143
Enthalpy at 298.15 K (Hartree): -388.287199
Free energy at 298.15 K (Hartree): -388.32957
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -2167.622536461
Atomization energy at 298.15 K (kcal/mol): -2182.5654082781
Atomization enthalpy at 298.15 K (kcal/mol): -2195.606300316
Atomization free energy at 298.15 K (kcal/mol): -2012.1226687161