Molecule SMILES: CCNC(C)C#N
Rotational constants A, B, C (GHz): 5.08672, 1.36845, 1.14153
Dipole moment mu (Debye): 4.4484
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1045.0942
Zero-point vibrational energy (Hartree): 0.147668
Internal energy at 0 K (Hartree): -305.906901
Internal energy at 298.15 K (Hartree): -305.898386
Enthalpy at 298.15 K (Hartree): -305.897441
Free energy at 298.15 K (Hartree): -305.939991
Heat capacity at 298.15 K (cal/mol K): 29.68
Atomization energy at 0 K (kcal/mol): -1570.397120801
Atomization energy at 298.15 K (kcal/mol): -1580.162415859
Atomization enthalpy at 298.15 K (kcal/mol): -1589.645959376
Atomization free energy at 298.15 K (kcal/mol): -1459.800542078