Molecule SMILES: C1OC11CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.47224, 1.17354, 1.0404
Dipole moment mu (Debye): 2.3736
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1182.7128
Zero-point vibrational energy (Hartree): 0.160314
Internal energy at 0 K (Hartree): -385.854061
Internal energy at 298.15 K (Hartree): -385.846635
Enthalpy at 298.15 K (Hartree): -385.845691
Free energy at 298.15 K (Hartree): -385.885898
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1890.4185531841
Atomization energy at 298.15 K (kcal/mol): -1902.6461935581
Atomization enthalpy at 298.15 K (kcal/mol): -1913.315101576
Atomization free energy at 298.15 K (kcal/mol): -1761.1416590401