Molecule SMILES: CC1C2CCC=CC12
Rotational constants A, B, C (GHz): 3.1853, 1.92348, 1.65472
Dipole moment mu (Debye): 0.2494
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 903.3841
Zero-point vibrational energy (Hartree): 0.179534
Internal energy at 0 K (Hartree): -311.874681
Internal energy at 298.15 K (Hartree): -311.867286
Enthalpy at 298.15 K (Hartree): -311.866342
Free energy at 298.15 K (Hartree): -311.905997
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1943.539072561
Atomization energy at 298.15 K (kcal/mol): -1956.674718458
Atomization enthalpy at 298.15 K (kcal/mol): -1967.93724999
Atomization free energy at 298.15 K (kcal/mol): -1809.9474265331