Molecule SMILES: CCC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.73279, 1.49502, 1.03876
Dipole moment mu (Debye): 0.6203
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1184.2997
Zero-point vibrational energy (Hartree): 0.17529
Internal energy at 0 K (Hartree): -311.827975
Internal energy at 298.15 K (Hartree): -311.818765
Enthalpy at 298.15 K (Hartree): -311.817821
Free energy at 298.15 K (Hartree): -311.861886
Heat capacity at 298.15 K (cal/mol K): 34.098
Atomization energy at 0 K (kcal/mol): -1914.230637207
Atomization energy at 298.15 K (kcal/mol): -1926.227354269
Atomization enthalpy at 298.15 K (kcal/mol): -1937.489885801
Atomization free energy at 298.15 K (kcal/mol): -1782.2673770341