Molecule SMILES: OC12C=CCC1C1CC21
Rotational constants A, B, C (GHz): 2.29054, 2.04047, 1.52907
Dipole moment mu (Debye): 1.5098
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 952.2961
Zero-point vibrational energy (Hartree): 0.160634
Internal energy at 0 K (Hartree): -385.86522
Internal energy at 298.15 K (Hartree): -385.857941
Enthalpy at 298.15 K (Hartree): -385.856997
Free energy at 298.15 K (Hartree): -385.896334
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1897.4209261151
Atomization energy at 298.15 K (kcal/mol): -1909.740810312
Atomization enthalpy at 298.15 K (kcal/mol): -1920.40971833
Atomization free energy at 298.15 K (kcal/mol): -1767.6903429641