Molecule SMILES: CC1C2CC(CC12)C#C
Rotational constants A, B, C (GHz): 3.58839, 1.02839, 1.02642
Dipole moment mu (Debye): 0.8611
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1291.0634
Zero-point vibrational energy (Hartree): 0.182996
Internal energy at 0 K (Hartree): -349.924172
Internal energy at 298.15 K (Hartree): -349.915168
Enthalpy at 298.15 K (Hartree): -349.914224
Free energy at 298.15 K (Hartree): -349.957999
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -2070.747069532
Atomization energy at 298.15 K (kcal/mol): -2083.7622337011
Atomization enthalpy at 298.15 K (kcal/mol): -2095.617133729
Atomization free energy at 298.15 K (kcal/mol): -1929.603980198