Molecule SMILES: C#CC12C=CC3C1CC23
Rotational constants A, B, C (GHz): 3.11489, 1.78086, 1.30672
Dipole moment mu (Debye): 0.6584
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 969.7687
Zero-point vibrational energy (Hartree): 0.136386
Internal energy at 0 K (Hartree): -347.463467
Internal energy at 298.15 K (Hartree): -347.456545
Enthalpy at 298.15 K (Hartree): -347.455601
Free energy at 298.15 K (Hartree): -347.494374
Heat capacity at 298.15 K (cal/mol K): 29.101
Atomization energy at 0 K (kcal/mol): -1782.335775515
Atomization energy at 298.15 K (kcal/mol): -1793.1032024461
Atomization enthalpy at 298.15 K (kcal/mol): -1802.586118454
Atomization free energy at 298.15 K (kcal/mol): -1666.1022834451