Molecule SMILES: CN=C1OCC1(N)C#N
Rotational constants A, B, C (GHz): 2.52713, 1.23089, 1.11599
Dipole moment mu (Debye): 2.8023
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1178.9429
Zero-point vibrational energy (Hartree): 0.123669
Internal energy at 0 K (Hartree): -434.057107
Internal energy at 298.15 K (Hartree): -434.047767
Enthalpy at 298.15 K (Hartree): -434.046823
Free energy at 298.15 K (Hartree): -434.091722
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1572.019231566
Atomization energy at 298.15 K (kcal/mol): -1580.378278955
Atomization enthalpy at 298.15 K (kcal/mol): -1589.268198958
Atomization free energy at 298.15 K (kcal/mol): -1463.617679325