Molecule SMILES: C#CC1CC11CC2CC12
Rotational constants A, B, C (GHz): 3.30639, 1.19548, 1.093
Dipole moment mu (Debye): 1.1956
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1183.5377
Zero-point vibrational energy (Hartree): 0.158568
Internal energy at 0 K (Hartree): -348.676116
Internal energy at 298.15 K (Hartree): -348.667926
Enthalpy at 298.15 K (Hartree): -348.666982
Free energy at 298.15 K (Hartree): -348.708734
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1915.432316942
Atomization energy at 298.15 K (kcal/mol): -1927.1811679491
Atomization enthalpy at 298.15 K (kcal/mol): -1937.850075967
Atomization free energy at 298.15 K (kcal/mol): -1786.9015309991