Molecule SMILES: O=C1CC(CCC#C)N1
Rotational constants A, B, C (GHz): 5.76175, 0.64756, 0.62603
Dipole moment mu (Debye): 3.3242
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1743.0103
Zero-point vibrational energy (Hartree): 0.146205
Internal energy at 0 K (Hartree): -401.940804
Internal energy at 298.15 K (Hartree): -401.931521
Enthalpy at 298.15 K (Hartree): -401.930577
Free energy at 298.15 K (Hartree): -401.975794
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -1796.2463950271
Atomization energy at 298.15 K (kcal/mol): -1806.419570935
Atomization enthalpy at 298.15 K (kcal/mol): -1816.495482948
Atomization free energy at 298.15 K (kcal/mol): -1675.325410727