Molecule SMILES: CCCC(C)(C)C#C
Rotational constants A, B, C (GHz): 3.16263, 1.13873, 1.04142
Dipole moment mu (Debye): 0.6978
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1285.0812
Zero-point vibrational energy (Hartree): 0.197133
Internal energy at 0 K (Hartree): -313.050104
Internal energy at 298.15 K (Hartree): -313.039773
Enthalpy at 298.15 K (Hartree): -313.038829
Free energy at 298.15 K (Hartree): -313.084779
Heat capacity at 298.15 K (cal/mol K): 38.272
Atomization energy at 0 K (kcal/mol): -2053.275963954
Atomization energy at 298.15 K (kcal/mol): -2066.3463489151
Atomization enthalpy at 298.15 K (kcal/mol): -2078.794872457
Atomization free energy at 298.15 K (kcal/mol): -1908.4211588851