Molecule SMILES: CC12CN(C1)C2C(N)=O
Rotational constants A, B, C (GHz): 2.68305, 1.50902, 1.1454
Dipole moment mu (Debye): 2.0411
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1110.6296
Zero-point vibrational energy (Hartree): 0.159729
Internal energy at 0 K (Hartree): -419.167709
Internal energy at 298.15 K (Hartree): -419.159068
Enthalpy at 298.15 K (Hartree): -419.158124
Free energy at 298.15 K (Hartree): -419.201045
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1789.6845334141
Atomization energy at 298.15 K (kcal/mol): -1801.1484953351
Atomization enthalpy at 298.15 K (kcal/mol): -1811.817403353
Atomization free energy at 298.15 K (kcal/mol): -1660.7320614231