Molecule SMILES: CC#CC12CC(C1)CC2
Rotational constants A, B, C (GHz): 4.3734, 0.89248, 0.84836
Dipole moment mu (Debye): 0.1246
Isotropic polarizability alpha (Bohr^3): 93.13
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1476.2806
Zero-point vibrational energy (Hartree): 0.184019
Internal energy at 0 K (Hartree): -349.931904
Internal energy at 298.15 K (Hartree): -349.923215
Enthalpy at 298.15 K (Hartree): -349.922271
Free energy at 298.15 K (Hartree): -349.96645
Heat capacity at 298.15 K (cal/mol K): 33.12
Atomization energy at 0 K (kcal/mol): -2075.59896912
Atomization energy at 298.15 K (kcal/mol): -2088.8117986241
Atomization enthalpy at 298.15 K (kcal/mol): -2100.666698652
Atomization free energy at 298.15 K (kcal/mol): -1934.9070587571