Molecule SMILES: NC1C=CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.1996, 1.75178, 1.14726
Dipole moment mu (Debye): 4.2531
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1070.5112
Zero-point vibrational energy (Hartree): 0.137146
Internal energy at 0 K (Hartree): -418.018262
Internal energy at 298.15 K (Hartree): -418.009763
Enthalpy at 298.15 K (Hartree): -418.008819
Free energy at 298.15 K (Hartree): -418.05131
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1696.247815805
Atomization energy at 298.15 K (kcal/mol): -1706.0237785161
Atomization enthalpy at 298.15 K (kcal/mol): -1715.506694524
Atomization free energy at 298.15 K (kcal/mol): -1580.485582994