Molecule SMILES: CC1CCCC1C#C
Rotational constants A, B, C (GHz): 2.39875, 2.10559, 1.45895
Dipole moment mu (Debye): 0.6564
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 968.7242
Zero-point vibrational energy (Hartree): 0.177434
Internal energy at 0 K (Hartree): -311.858601
Internal energy at 298.15 K (Hartree): -311.850125
Enthalpy at 298.15 K (Hartree): -311.849181
Free energy at 298.15 K (Hartree): -311.891534
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1933.4487278411
Atomization energy at 298.15 K (kcal/mol): -1945.9060365091
Atomization enthalpy at 298.15 K (kcal/mol): -1957.168568041
Atomization free energy at 298.15 K (kcal/mol): -1800.871763866