Molecule SMILES: OC1CC11CC=CC1
Rotational constants A, B, C (GHz): 3.96461, 1.63195, 1.41362
Dipole moment mu (Debye): 1.3501
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 933.4887
Zero-point vibrational energy (Hartree): 0.154285
Internal energy at 0 K (Hartree): -347.796408
Internal energy at 298.15 K (Hartree): -347.788925
Enthalpy at 298.15 K (Hartree): -347.78798
Free energy at 298.15 K (Hartree): -347.828288
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1758.088827755
Atomization energy at 298.15 K (kcal/mol): -1769.3915198631
Atomization enthalpy at 298.15 K (kcal/mol): -1779.467431876
Atomization free energy at 298.15 K (kcal/mol): -1637.966034903