Molecule SMILES: C1C2CCC=CC12
Rotational constants A, B, C (GHz): 4.03519, 3.18094, 2.18294
Dipole moment mu (Debye): 0.3615
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 660.6697
Zero-point vibrational energy (Hartree): 0.151545
Internal energy at 0 K (Hartree): -272.588302
Internal energy at 298.15 K (Hartree): -272.582429
Enthalpy at 298.15 K (Hartree): -272.581485
Free energy at 298.15 K (Hartree): -272.617557
Heat capacity at 298.15 K (cal/mol K): 23.936
Atomization energy at 0 K (kcal/mol): -1668.024343512
Atomization energy at 298.15 K (kcal/mol): -1679.448772366
Atomization enthalpy at 298.15 K (kcal/mol): -1688.932943392
Atomization free energy at 298.15 K (kcal/mol): -1555.637481612