Molecule SMILES: OC1C2CC1CCC2
Rotational constants A, B, C (GHz): 3.5266, 1.85255, 1.63915
Dipole moment mu (Debye): 1.6157
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 885.6097
Zero-point vibrational energy (Hartree): 0.180112
Internal energy at 0 K (Hartree): -349.001442
Internal energy at 298.15 K (Hartree): -348.994325
Enthalpy at 298.15 K (Hartree): -348.993381
Free energy at 298.15 K (Hartree): -349.032232
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1886.406888147
Atomization energy at 298.15 K (kcal/mol): -1899.716354037
Atomization enthalpy at 298.15 K (kcal/mol): -1910.978885569
Atomization free energy at 298.15 K (kcal/mol): -1752.2291487131