Molecule SMILES: CCC1CCC1C#C
Rotational constants A, B, C (GHz): 2.8119, 1.5824, 1.12158
Dipole moment mu (Debye): 0.6725
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1119.7943
Zero-point vibrational energy (Hartree): 0.176102
Internal energy at 0 K (Hartree): -311.832411
Internal energy at 298.15 K (Hartree): -311.8236
Enthalpy at 298.15 K (Hartree): -311.822656
Free energy at 298.15 K (Hartree): -311.865704
Heat capacity at 298.15 K (cal/mol K): 33.037
Atomization energy at 0 K (kcal/mol): -1917.014267131
Atomization energy at 298.15 K (kcal/mol): -1929.2613602841
Atomization enthalpy at 298.15 K (kcal/mol): -1940.523891816
Atomization free energy at 298.15 K (kcal/mol): -1784.663206396