Molecule SMILES: CCC(C)CC#C
Rotational constants A, B, C (GHz): 6.41145, 1.25296, 1.13614
Dipole moment mu (Debye): 0.744
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1082.5284
Zero-point vibrational energy (Hartree): 0.169257
Internal energy at 0 K (Hartree): -273.763068
Internal energy at 298.15 K (Hartree): -273.754165
Enthalpy at 298.15 K (Hartree): -273.753221
Free energy at 298.15 K (Hartree): -273.796122
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1777.348961492
Atomization energy at 298.15 K (kcal/mol): -1788.649143564
Atomization enthalpy at 298.15 K (kcal/mol): -1799.3193066
Atomization free energy at 298.15 K (kcal/mol): -1653.9750445111