Molecule SMILES: CC1CCC=C1C#C
Rotational constants A, B, C (GHz): 3.28404, 1.75242, 1.19961
Dipole moment mu (Debye): 0.7059
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1016.5139
Zero-point vibrational energy (Hartree): 0.153576
Internal energy at 0 K (Hartree): -310.662737
Internal energy at 298.15 K (Hartree): -310.654668
Enthalpy at 298.15 K (Hartree): -310.653724
Free energy at 298.15 K (Hartree): -310.694951
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1810.884924979
Atomization energy at 298.15 K (kcal/mol): -1821.8205243221
Atomization enthalpy at 298.15 K (kcal/mol): -1831.897063844
Atomization free energy at 298.15 K (kcal/mol): -1691.227743805