Molecule SMILES: CC(C)C#CC1CN1
Rotational constants A, B, C (GHz): 5.42907, 0.82124, 0.75626
Dipole moment mu (Debye): 1.8627
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1550.1738
Zero-point vibrational energy (Hartree): 0.164625
Internal energy at 0 K (Hartree): -327.879082
Internal energy at 298.15 K (Hartree): -327.869741
Enthalpy at 298.15 K (Hartree): -327.868796
Free energy at 298.15 K (Hartree): -327.915461
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -1797.696568326
Atomization energy at 298.15 K (kcal/mol): -1808.721901456
Atomization enthalpy at 298.15 K (kcal/mol): -1819.390809474
Atomization free energy at 298.15 K (kcal/mol): -1673.6593743321