Molecule SMILES: OC12C3C1N1C3C21C#N
Rotational constants A, B, C (GHz): 3.0366, 1.68696, 1.27854
Dipole moment mu (Debye): 4.3336
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 934.8963
Zero-point vibrational energy (Hartree): 0.088723
Internal energy at 0 K (Hartree): -415.483078
Internal energy at 298.15 K (Hartree): -415.476233
Enthalpy at 298.15 K (Hartree): -415.475289
Free energy at 298.15 K (Hartree): -415.514303
Heat capacity at 298.15 K (cal/mol K): 26.594
Atomization energy at 0 K (kcal/mol): -1361.100278977
Atomization energy at 298.15 K (kcal/mol): -1368.359930598
Atomization enthalpy at 298.15 K (kcal/mol): -1375.470862586
Atomization free energy at 298.15 K (kcal/mol): -1270.936020803