Molecule SMILES: NCC1(COC1=N)C#N
Rotational constants A, B, C (GHz): 1.97424, 1.58756, 1.30188
Dipole moment mu (Debye): 5.0014
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1064.4268
Zero-point vibrational energy (Hartree): 0.124925
Internal energy at 0 K (Hartree): -434.061215
Internal energy at 298.15 K (Hartree): -434.052489
Enthalpy at 298.15 K (Hartree): -434.051545
Free energy at 298.15 K (Hartree): -434.094738
Heat capacity at 298.15 K (cal/mol K): 31.526
Atomization energy at 0 K (kcal/mol): -1574.597038538
Atomization energy at 298.15 K (kcal/mol): -1583.341376453
Atomization enthalpy at 298.15 K (kcal/mol): -1592.231296456
Atomization free energy at 298.15 K (kcal/mol): -1465.510246469