Molecule SMILES: OCC(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.58893, 1.85487, 1.24222
Dipole moment mu (Debye): 5.1149
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 980.8289
Zero-point vibrational energy (Hartree): 0.130179
Internal energy at 0 K (Hartree): -379.89018
Internal energy at 298.15 K (Hartree): -379.882033
Enthalpy at 298.15 K (Hartree): -379.881088
Free energy at 298.15 K (Hartree): -379.923094
Heat capacity at 298.15 K (cal/mol K): 29.181
Atomization energy at 0 K (kcal/mol): -1519.723259015
Atomization energy at 298.15 K (kcal/mol): -1528.830924641
Atomization enthalpy at 298.15 K (kcal/mol): -1537.720844644
Atomization free energy at 298.15 K (kcal/mol): -1413.0040584031