Molecule SMILES: N=C(NCC1CO1)C#N
Rotational constants A, B, C (GHz): 4.3444, 0.74322, 0.65033
Dipole moment mu (Debye): 3.658
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1630.2557
Zero-point vibrational energy (Hartree): 0.124043
Internal energy at 0 K (Hartree): -434.050808
Internal energy at 298.15 K (Hartree): -434.041686
Enthalpy at 298.15 K (Hartree): -434.040741
Free energy at 298.15 K (Hartree): -434.086494
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1568.066552375
Atomization energy at 298.15 K (kcal/mol): -1576.5623967261
Atomization enthalpy at 298.15 K (kcal/mol): -1585.45168922
Atomization free energy at 298.15 K (kcal/mol): -1460.337062273