Molecule SMILES: CCC(C#N)N(C)C
Rotational constants A, B, C (GHz): 2.2145, 1.75103, 1.24713
Dipole moment mu (Debye): 3.3692
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1089.331
Zero-point vibrational energy (Hartree): 0.175667
Internal energy at 0 K (Hartree): -345.190043
Internal energy at 298.15 K (Hartree): -345.180226
Enthalpy at 298.15 K (Hartree): -345.179282
Free energy at 298.15 K (Hartree): -345.224536
Heat capacity at 298.15 K (cal/mol K): 34.754
Atomization energy at 0 K (kcal/mol): -1843.880603217
Atomization energy at 298.15 K (kcal/mol): -1855.495167298
Atomization enthalpy at 298.15 K (kcal/mol): -1866.75769883
Atomization free energy at 298.15 K (kcal/mol): -1711.6663394441