Molecule SMILES: C#CC12CC1C1CC21
Rotational constants A, B, C (GHz): 4.7621, 1.67593, 1.48385
Dipole moment mu (Debye): 0.9143
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 876.4055
Zero-point vibrational energy (Hartree): 0.129855
Internal energy at 0 K (Hartree): -309.362909
Internal energy at 298.15 K (Hartree): -309.356031
Enthalpy at 298.15 K (Hartree): -309.355087
Free energy at 298.15 K (Hartree): -309.393503
Heat capacity at 298.15 K (cal/mol K): 28.009
Atomization energy at 0 K (kcal/mol): -1623.082776441
Atomization energy at 298.15 K (kcal/mol): -1632.988633515
Atomization enthalpy at 298.15 K (kcal/mol): -1641.879181027
Atomization free energy at 298.15 K (kcal/mol): -1515.7799924591