Molecule SMILES: CC1C2CC(CC#C)C12
Rotational constants A, B, C (GHz): 3.3112, 1.00298, 0.92357
Dipole moment mu (Debye): 0.947
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1362.5099
Zero-point vibrational energy (Hartree): 0.181758
Internal energy at 0 K (Hartree): -349.891512
Internal energy at 298.15 K (Hartree): -349.882379
Enthalpy at 298.15 K (Hartree): -349.881435
Free energy at 298.15 K (Hartree): -349.925473
Heat capacity at 298.15 K (cal/mol K): 35.26
Atomization energy at 0 K (kcal/mol): -2050.252625592
Atomization energy at 298.15 K (kcal/mol): -2063.1868411001
Atomization enthalpy at 298.15 K (kcal/mol): -2075.041741128
Atomization free energy at 298.15 K (kcal/mol): -1909.1936224641