Molecule SMILES: CC#CC1CCC=C1
Rotational constants A, B, C (GHz): 6.0078, 0.99212, 0.90872
Dipole moment mu (Debye): 0.1381
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1316.8466
Zero-point vibrational energy (Hartree): 0.153886
Internal energy at 0 K (Hartree): -310.660167
Internal energy at 298.15 K (Hartree): -310.651679
Enthalpy at 298.15 K (Hartree): -310.650735
Free energy at 298.15 K (Hartree): -310.695101
Heat capacity at 298.15 K (cal/mol K): 30.033
Atomization energy at 0 K (kcal/mol): -1809.272226849
Atomization energy at 298.15 K (kcal/mol): -1819.9448999211
Atomization enthalpy at 298.15 K (kcal/mol): -1830.021439443
Atomization free energy at 298.15 K (kcal/mol): -1691.3218701551