Molecule SMILES: OCC#CC1CN1
Rotational constants A, B, C (GHz): 9.13737, 1.03854, 0.99529
Dipole moment mu (Debye): 1.087
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1138.0402
Zero-point vibrational energy (Hartree): 0.113277
Internal energy at 0 K (Hartree): -324.507184
Internal energy at 298.15 K (Hartree): -324.499522
Enthalpy at 298.15 K (Hartree): -324.498578
Free energy at 298.15 K (Hartree): -324.540168
Heat capacity at 298.15 K (cal/mol K): 26.052
Atomization energy at 0 K (kcal/mol): -1332.184664257
Atomization energy at 298.15 K (kcal/mol): -1339.81956626
Atomization enthalpy at 298.15 K (kcal/mol): -1347.524749271
Atomization free energy at 298.15 K (kcal/mol): -1241.630095485