Molecule SMILES: C1C=CC(=NCC#N)O1
Rotational constants A, B, C (GHz): 3.82603, 1.07047, 0.94172
Dipole moment mu (Debye): 5.5449
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1227.855
Zero-point vibrational energy (Hartree): 0.113526
Internal energy at 0 K (Hartree): -416.835437
Internal energy at 298.15 K (Hartree): -416.827547
Enthalpy at 298.15 K (Hartree): -416.826603
Free energy at 298.15 K (Hartree): -416.869107
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1581.866102794
Atomization energy at 298.15 K (kcal/mol): -1590.247112998
Atomization enthalpy at 298.15 K (kcal/mol): -1598.544036996
Atomization free energy at 298.15 K (kcal/mol): -1479.865142353