Molecule SMILES: CC(C)C(C)CCC#C
Rotational constants A, B, C (GHz): 3.20025, 0.70706, 0.6105
Dipole moment mu (Debye): 0.8783
Isotropic polarizability alpha (Bohr^3): 95.76
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1903.7255
Zero-point vibrational energy (Hartree): 0.225744
Internal energy at 0 K (Hartree): -352.335523
Internal energy at 298.15 K (Hartree): -352.323883
Enthalpy at 298.15 K (Hartree): -352.322938
Free energy at 298.15 K (Hartree): -352.373198
Heat capacity at 298.15 K (cal/mol K): 42.66
Atomization energy at 0 K (kcal/mol): -2328.1882843631
Atomization energy at 298.15 K (kcal/mol): -2343.1035457841
Atomization enthalpy at 298.15 K (kcal/mol): -2357.329802323
Atomization free energy at 298.15 K (kcal/mol): -2162.7179261171