Molecule SMILES: CC1(N)C(OC1=N)C#N
Rotational constants A, B, C (GHz): 2.44253, 1.42696, 1.18446
Dipole moment mu (Debye): 3.1137
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1088.9634
Zero-point vibrational energy (Hartree): 0.123613
Internal energy at 0 K (Hartree): -434.06896
Internal energy at 298.15 K (Hartree): -434.05999
Enthalpy at 298.15 K (Hartree): -434.059046
Free energy at 298.15 K (Hartree): -434.102597
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1579.457095743
Atomization energy at 298.15 K (kcal/mol): -1588.048321462
Atomization enthalpy at 298.15 K (kcal/mol): -1596.9382414651
Atomization free energy at 298.15 K (kcal/mol): -1470.4418397