Molecule SMILES: CC1NC1C#CCO
Rotational constants A, B, C (GHz): 4.4078, 0.92488, 0.8119
Dipole moment mu (Debye): 2.8857
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1401.4677
Zero-point vibrational energy (Hartree): 0.140911
Internal energy at 0 K (Hartree): -363.799885
Internal energy at 298.15 K (Hartree): -363.790738
Enthalpy at 298.15 K (Hartree): -363.789793
Free energy at 298.15 K (Hartree): -363.835206
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1611.666505204
Atomization energy at 298.15 K (kcal/mol): -1621.035842083
Atomization enthalpy at 298.15 K (kcal/mol): -1630.518758091
Atomization free energy at 298.15 K (kcal/mol): -1500.080344788