Molecule SMILES: C1CC11C2CC1C=C2
Rotational constants A, B, C (GHz): 3.9484, 2.06946, 1.88028
Dipole moment mu (Debye): 0.1434
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 797.3196
Zero-point vibrational energy (Hartree): 0.155512
Internal energy at 0 K (Hartree): -310.613799
Internal energy at 298.15 K (Hartree): -310.607488
Enthalpy at 298.15 K (Hartree): -310.606544
Free energy at 298.15 K (Hartree): -310.643722
Heat capacity at 298.15 K (cal/mol K): 26.705
Atomization energy at 0 K (kcal/mol): -1780.175889537
Atomization energy at 298.15 K (kcal/mol): -1792.214649702
Atomization enthalpy at 298.15 K (kcal/mol): -1802.291189224
Atomization free energy at 298.15 K (kcal/mol): -1659.0810852441