Molecule SMILES: CC1(C#N)C2OC=NC12
Rotational constants A, B, C (GHz): 3.83287, 1.28118, 1.23026
Dipole moment mu (Debye): 3.4643
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1022.3674
Zero-point vibrational energy (Hartree): 0.113376
Internal energy at 0 K (Hartree): -416.814694
Internal energy at 298.15 K (Hartree): -416.80704
Enthalpy at 298.15 K (Hartree): -416.806096
Free energy at 298.15 K (Hartree): -416.846984
Heat capacity at 298.15 K (cal/mol K): 28.274
Atomization energy at 0 K (kcal/mol): -1568.849683607
Atomization energy at 298.15 K (kcal/mol): -1577.378785935
Atomization enthalpy at 298.15 K (kcal/mol): -1585.675709933
Atomization free energy at 298.15 K (kcal/mol): -1465.982760746