Molecule SMILES: OC1CCC2CC1C2
Rotational constants A, B, C (GHz): 3.27562, 2.01025, 1.62563
Dipole moment mu (Debye): 1.6097
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 875.6462
Zero-point vibrational energy (Hartree): 0.18041
Internal energy at 0 K (Hartree): -349.003708
Internal energy at 298.15 K (Hartree): -348.996765
Enthalpy at 298.15 K (Hartree): -348.995821
Free energy at 298.15 K (Hartree): -349.034387
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1887.8288235411
Atomization energy at 298.15 K (kcal/mol): -1901.247475997
Atomization enthalpy at 298.15 K (kcal/mol): -1912.510007529
Atomization free energy at 298.15 K (kcal/mol): -1753.581430608