Molecule SMILES: CC(C#N)N1CC1CO
Rotational constants A, B, C (GHz): 2.12897, 1.36015, 1.06154
Dipole moment mu (Debye): 3.6663
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1220.1658
Zero-point vibrational energy (Hartree): 0.157813
Internal energy at 0 K (Hartree): -419.180913
Internal energy at 298.15 K (Hartree): -419.17109
Enthalpy at 298.15 K (Hartree): -419.170146
Free energy at 298.15 K (Hartree): -419.216011
Heat capacity at 298.15 K (cal/mol K): 35.257
Atomization energy at 0 K (kcal/mol): -1797.97016225
Atomization energy at 298.15 K (kcal/mol): -1808.692408533
Atomization enthalpy at 298.15 K (kcal/mol): -1819.361316551
Atomization free energy at 298.15 K (kcal/mol): -1670.123361117