Molecule SMILES: CCC1C(C)C1C#C
Rotational constants A, B, C (GHz): 2.26291, 1.81664, 1.28011
Dipole moment mu (Debye): 0.8017
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1071.435
Zero-point vibrational energy (Hartree): 0.175032
Internal energy at 0 K (Hartree): -311.833893
Internal energy at 298.15 K (Hartree): -311.824488
Enthalpy at 298.15 K (Hartree): -311.823544
Free energy at 298.15 K (Hartree): -311.867752
Heat capacity at 298.15 K (cal/mol K): 34.666
Atomization energy at 0 K (kcal/mol): -1917.944235469
Atomization energy at 298.15 K (kcal/mol): -1929.818588276
Atomization enthalpy at 298.15 K (kcal/mol): -1941.081119808
Atomization free energy at 298.15 K (kcal/mol): -1785.948344828