Molecule SMILES: CCC(C#N)C1(C)CN1
Rotational constants A, B, C (GHz): 2.20318, 1.36397, 0.9546
Dipole moment mu (Debye): 3.3009
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1305.3822
Zero-point vibrational energy (Hartree): 0.18167
Internal energy at 0 K (Hartree): -383.268982
Internal energy at 298.15 K (Hartree): -383.258906
Enthalpy at 298.15 K (Hartree): -383.257962
Free energy at 298.15 K (Hartree): -383.304251
Heat capacity at 298.15 K (cal/mol K): 36.832
Atomization energy at 0 K (kcal/mol): -1989.56748522
Atomization energy at 298.15 K (kcal/mol): -2001.9087047231
Atomization enthalpy at 298.15 K (kcal/mol): -2013.763604751
Atomization free energy at 298.15 K (kcal/mol): -1848.7130500261