Molecule SMILES: CCCC1(C)CC1C#C
Rotational constants A, B, C (GHz): 2.10588, 1.06352, 0.81023
Dipole moment mu (Debye): 0.9417
Isotropic polarizability alpha (Bohr^3): 93.42
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1540.6053
Zero-point vibrational energy (Hartree): 0.20308
Internal energy at 0 K (Hartree): -351.123861
Internal energy at 298.15 K (Hartree): -351.113187
Enthalpy at 298.15 K (Hartree): -351.112243
Free energy at 298.15 K (Hartree): -351.159529
Heat capacity at 298.15 K (cal/mol K): 39.895
Atomization energy at 0 K (kcal/mol): -2195.711094319
Atomization energy at 298.15 K (kcal/mol): -2209.4554239461
Atomization enthalpy at 298.15 K (kcal/mol): -2222.496315984
Atomization free energy at 298.15 K (kcal/mol): -2042.3522872821