Molecule SMILES: C#CC12C3CC1C=CC23
Rotational constants A, B, C (GHz): 3.20575, 1.49095, 1.3965
Dipole moment mu (Debye): 0.709
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 993.8706
Zero-point vibrational energy (Hartree): 0.136982
Internal energy at 0 K (Hartree): -347.494651
Internal energy at 298.15 K (Hartree): -347.48762
Enthalpy at 298.15 K (Hartree): -347.486676
Free energy at 298.15 K (Hartree): -347.525764
Heat capacity at 298.15 K (cal/mol K): 29.196
Atomization energy at 0 K (kcal/mol): -1801.904016171
Atomization energy at 298.15 K (kcal/mol): -1812.6030446211
Atomization enthalpy at 298.15 K (kcal/mol): -1822.085960629
Atomization free energy at 298.15 K (kcal/mol): -1685.799790955