Molecule SMILES: CCC#CCC1(C)CN1
Rotational constants A, B, C (GHz): 3.36423, 0.69026, 0.66927
Dipole moment mu (Debye): 1.4175
Isotropic polarizability alpha (Bohr^3): 91.67
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1845.5418
Zero-point vibrational energy (Hartree): 0.192473
Internal energy at 0 K (Hartree): -367.1714
Internal energy at 298.15 K (Hartree): -367.160704
Enthalpy at 298.15 K (Hartree): -367.15976
Free energy at 298.15 K (Hartree): -367.210036
Heat capacity at 298.15 K (cal/mol K): 38.203
Atomization energy at 0 K (kcal/mol): -2076.9380733261
Atomization energy at 298.15 K (kcal/mol): -2089.7794175021
Atomization enthalpy at 298.15 K (kcal/mol): -2102.227313535
Atomization free energy at 298.15 K (kcal/mol): -1931.8190869681