Molecule SMILES: CCC(N)(C#N)C(C)N
Rotational constants A, B, C (GHz): 2.01975, 1.38311, 1.02786
Dipole moment mu (Debye): 4.0022
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1288.8873
Zero-point vibrational energy (Hartree): 0.193317
Internal energy at 0 K (Hartree): -400.537263
Internal energy at 298.15 K (Hartree): -400.526232
Enthalpy at 298.15 K (Hartree): -400.525288
Free energy at 298.15 K (Hartree): -400.572674
Heat capacity at 298.15 K (cal/mol K): 40.794
Atomization energy at 0 K (kcal/mol): -2008.969435991
Atomization energy at 298.15 K (kcal/mol): -2021.599309634
Atomization enthalpy at 298.15 K (kcal/mol): -2034.047205667
Atomization free energy at 298.15 K (kcal/mol): -1861.21051927