Molecule SMILES: OC1CC2CC=CC12
Rotational constants A, B, C (GHz): 3.67885, 1.9586, 1.5744
Dipole moment mu (Debye): 1.6836
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 856.4664
Zero-point vibrational energy (Hartree): 0.155996
Internal energy at 0 K (Hartree): -347.804295
Internal energy at 298.15 K (Hartree): -347.797504
Enthalpy at 298.15 K (Hartree): -347.79656
Free energy at 298.15 K (Hartree): -347.835134
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1763.0379912381
Atomization energy at 298.15 K (kcal/mol): -1774.774919574
Atomization enthalpy at 298.15 K (kcal/mol): -1784.851459096
Atomization free energy at 298.15 K (kcal/mol): -1642.261961517