Molecule SMILES: OC12CC1C1C=CCC21
Rotational constants A, B, C (GHz): 3.26787, 1.52986, 1.31998
Dipole moment mu (Debye): 1.1816
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1013.5605
Zero-point vibrational energy (Hartree): 0.16068
Internal energy at 0 K (Hartree): -385.86457
Internal energy at 298.15 K (Hartree): -385.857172
Enthalpy at 298.15 K (Hartree): -385.856228
Free energy at 298.15 K (Hartree): -385.895971
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1897.0130452651
Atomization energy at 298.15 K (kcal/mol): -1909.258255891
Atomization enthalpy at 298.15 K (kcal/mol): -1919.927163909
Atomization free energy at 298.15 K (kcal/mol): -1767.462557197