Molecule SMILES: O=C1C2C3N2CC13C#N
Rotational constants A, B, C (GHz): 2.80825, 1.74259, 1.29104
Dipole moment mu (Debye): 3.9331
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 932.7466
Zero-point vibrational energy (Hartree): 0.089773
Internal energy at 0 K (Hartree): -415.560828
Internal energy at 298.15 K (Hartree): -415.554042
Enthalpy at 298.15 K (Hartree): -415.553098
Free energy at 298.15 K (Hartree): -415.592174
Heat capacity at 298.15 K (cal/mol K): 25.733
Atomization energy at 0 K (kcal/mol): -1409.8891037271
Atomization energy at 298.15 K (kcal/mol): -1417.185778379
Atomization enthalpy at 298.15 K (kcal/mol): -1424.296710367
Atomization free energy at 298.15 K (kcal/mol): -1319.800774142