Molecule SMILES: CC1(CN1)C1=NON=C1
Rotational constants A, B, C (GHz): 3.68882, 1.26478, 1.03006
Dipole moment mu (Debye): 4.2473
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1133.3736
Zero-point vibrational energy (Hartree): 0.124715
Internal energy at 0 K (Hartree): -434.003755
Internal energy at 298.15 K (Hartree): -433.99602
Enthalpy at 298.15 K (Hartree): -433.995076
Free energy at 298.15 K (Hartree): -434.036488
Heat capacity at 298.15 K (cal/mol K): 28.839
Atomization energy at 0 K (kcal/mol): -1538.540371398
Atomization energy at 298.15 K (kcal/mol): -1547.906570732
Atomization enthalpy at 298.15 K (kcal/mol): -1556.796490735
Atomization free energy at 298.15 K (kcal/mol): -1428.957847219