Molecule SMILES: NC1C(O)CC=C1C#N
Rotational constants A, B, C (GHz): 2.88466, 1.31466, 0.99241
Dipole moment mu (Debye): 2.6944
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1168.7533
Zero-point vibrational energy (Hartree): 0.137666
Internal energy at 0 K (Hartree): -418.030651
Internal energy at 298.15 K (Hartree): -418.022112
Enthalpy at 298.15 K (Hartree): -418.021168
Free energy at 298.15 K (Hartree): -418.064168
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1704.022024806
Atomization energy at 298.15 K (kcal/mol): -1713.772887157
Atomization enthalpy at 298.15 K (kcal/mol): -1723.255803165
Atomization free energy at 298.15 K (kcal/mol): -1588.554093716