Molecule SMILES: CCC(C#N)C1NC1C
Rotational constants A, B, C (GHz): 2.26778, 1.10212, 0.86091
Dipole moment mu (Debye): 3.5083
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1443.0785
Zero-point vibrational energy (Hartree): 0.181797
Internal energy at 0 K (Hartree): -383.27139
Internal energy at 298.15 K (Hartree): -383.261156
Enthalpy at 298.15 K (Hartree): -383.260212
Free energy at 298.15 K (Hartree): -383.30728
Heat capacity at 298.15 K (cal/mol K): 36.645
Atomization energy at 0 K (kcal/mol): -1991.078526892
Atomization energy at 298.15 K (kcal/mol): -2003.3205999731
Atomization enthalpy at 298.15 K (kcal/mol): -2015.175500001
Atomization free energy at 298.15 K (kcal/mol): -1850.613774787