Molecule SMILES: NC1COCC1(N)C#N
Rotational constants A, B, C (GHz): 2.27147, 1.52415, 1.30828
Dipole moment mu (Debye): 4.2511
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1057.7927
Zero-point vibrational energy (Hartree): 0.149426
Internal energy at 0 K (Hartree): -435.261681
Internal energy at 298.15 K (Hartree): -435.252791
Enthalpy at 298.15 K (Hartree): -435.251847
Free energy at 298.15 K (Hartree): -435.295103
Heat capacity at 298.15 K (cal/mol K): 33.316
Atomization energy at 0 K (kcal/mol): -1700.0486378181
Atomization energy at 298.15 K (kcal/mol): -1710.467169745
Atomization enthalpy at 298.15 K (kcal/mol): -1720.543081758
Atomization free energy at 298.15 K (kcal/mol): -1577.527505568