Molecule SMILES: CC(N)C(OC=N)C#N
Rotational constants A, B, C (GHz): 2.15007, 1.19545, 0.80479
Dipole moment mu (Debye): 4.2884
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1404.4669
Zero-point vibrational energy (Hartree): 0.14574
Internal energy at 0 K (Hartree): -435.262955
Internal energy at 298.15 K (Hartree): -435.252527
Enthalpy at 298.15 K (Hartree): -435.251583
Free energy at 298.15 K (Hartree): -435.299371
Heat capacity at 298.15 K (cal/mol K): 35.901
Atomization energy at 0 K (kcal/mol): -1700.848084284
Atomization energy at 298.15 K (kcal/mol): -1710.301507369
Atomization enthalpy at 298.15 K (kcal/mol): -1720.377419382
Atomization free energy at 298.15 K (kcal/mol): -1580.20571398