Molecule SMILES: CC#CC1C2CC1C2C
Rotational constants A, B, C (GHz): 4.44787, 0.82077, 0.76117
Dipole moment mu (Debye): 0.0286
Isotropic polarizability alpha (Bohr^3): 94.23
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1600.7911
Zero-point vibrational energy (Hartree): 0.181976
Internal energy at 0 K (Hartree): -349.884397
Internal energy at 298.15 K (Hartree): -349.874985
Enthalpy at 298.15 K (Hartree): -349.874041
Free energy at 298.15 K (Hartree): -349.920415
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -2045.787899057
Atomization energy at 298.15 K (kcal/mol): -2058.5470395541
Atomization enthalpy at 298.15 K (kcal/mol): -2070.401939582
Atomization free energy at 298.15 K (kcal/mol): -1906.0196819421