Molecule SMILES: C#CCC(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.22296, 1.33747, 0.87354
Dipole moment mu (Debye): 1.05
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1306.1753
Zero-point vibrational energy (Hartree): 0.14433
Internal energy at 0 K (Hartree): -364.704224
Internal energy at 298.15 K (Hartree): -364.694644
Enthalpy at 298.15 K (Hartree): -364.6937
Free energy at 298.15 K (Hartree): -364.738896
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -1784.4661685701
Atomization energy at 298.15 K (kcal/mol): -1794.4536018141
Atomization enthalpy at 298.15 K (kcal/mol): -1804.529513827
Atomization free energy at 298.15 K (kcal/mol): -1663.6016600801