Molecule SMILES: CCC1CC1C#CC
Rotational constants A, B, C (GHz): 3.51185, 1.02506, 0.85869
Dipole moment mu (Debye): 0.1859
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1420.0067
Zero-point vibrational energy (Hartree): 0.175319
Internal energy at 0 K (Hartree): -311.843143
Internal energy at 298.15 K (Hartree): -311.833386
Enthalpy at 298.15 K (Hartree): -311.832442
Free energy at 298.15 K (Hartree): -311.879503
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -1923.748693719
Atomization energy at 298.15 K (kcal/mol): -1935.4021633581
Atomization enthalpy at 298.15 K (kcal/mol): -1946.66469489
Atomization free energy at 298.15 K (kcal/mol): -1793.322203087