Molecule SMILES: NC1C(O)C(N)C1C#N
Rotational constants A, B, C (GHz): 1.89453, 1.83065, 1.26983
Dipole moment mu (Debye): 4.9034
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1059.932
Zero-point vibrational energy (Hartree): 0.148771
Internal energy at 0 K (Hartree): -435.253745
Internal energy at 298.15 K (Hartree): -435.244485
Enthalpy at 298.15 K (Hartree): -435.243541
Free energy at 298.15 K (Hartree): -435.288035
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1695.068726394
Atomization energy at 298.15 K (kcal/mol): -1705.255079991
Atomization enthalpy at 298.15 K (kcal/mol): -1715.330992004
Atomization free energy at 298.15 K (kcal/mol): -1573.092271956