Molecule SMILES: OCC(CC#N)N1CC1
Rotational constants A, B, C (GHz): 2.47035, 1.19145, 0.85539
Dipole moment mu (Debye): 2.7898
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1327.925
Zero-point vibrational energy (Hartree): 0.158538
Internal energy at 0 K (Hartree): -419.182257
Internal energy at 298.15 K (Hartree): -419.17269
Enthalpy at 298.15 K (Hartree): -419.171745
Free energy at 298.15 K (Hartree): -419.217304
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -1798.813534346
Atomization energy at 298.15 K (kcal/mol): -1809.696422933
Atomization enthalpy at 298.15 K (kcal/mol): -1820.364703442
Atomization free energy at 298.15 K (kcal/mol): -1670.9347302541