Molecule SMILES: CC12NC1(CC2O)C#N
Rotational constants A, B, C (GHz): 2.99901, 1.29906, 1.07668
Dipole moment mu (Debye): 2.3435
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1132.193
Zero-point vibrational energy (Hartree): 0.135798
Internal energy at 0 K (Hartree): -417.984132
Internal energy at 298.15 K (Hartree): -417.975574
Enthalpy at 298.15 K (Hartree): -417.97463
Free energy at 298.15 K (Hartree): -418.017172
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1674.830933635
Atomization energy at 298.15 K (kcal/mol): -1684.5698733151
Atomization enthalpy at 298.15 K (kcal/mol): -1694.052789323
Atomization free energy at 298.15 K (kcal/mol): -1559.0636807521