Molecule SMILES: OC1C=CCC11CCO1
Rotational constants A, B, C (GHz): 2.66304, 1.5607, 1.23337
Dipole moment mu (Debye): 2.0388
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1069.7038
Zero-point vibrational energy (Hartree): 0.159783
Internal energy at 0 K (Hartree): -423.014351
Internal energy at 298.15 K (Hartree): -423.006161
Enthalpy at 298.15 K (Hartree): -423.005217
Free energy at 298.15 K (Hartree): -423.047543
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -1854.326118031
Atomization energy at 298.15 K (kcal/mol): -1866.0737140201
Atomization enthalpy at 298.15 K (kcal/mol): -1876.742622038
Atomization free energy at 298.15 K (kcal/mol): -1725.6434749101