Molecule SMILES: CC12CN3C1C2(O)C3=O
Rotational constants A, B, C (GHz): 2.68054, 1.80528, 1.30565
Dipole moment mu (Debye): 4.6002
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 973.1731
Zero-point vibrational energy (Hartree): 0.12297
Internal energy at 0 K (Hartree): -437.831762
Internal energy at 298.15 K (Hartree): -437.823758
Enthalpy at 298.15 K (Hartree): -437.822814
Free energy at 298.15 K (Hartree): -437.863977
Heat capacity at 298.15 K (cal/mol K): 30.472
Atomization energy at 0 K (kcal/mol): -1591.4883258001
Atomization energy at 298.15 K (kcal/mol): -1600.6863527221
Atomization enthalpy at 298.15 K (kcal/mol): -1609.576272725
Atomization free energy at 298.15 K (kcal/mol): -1481.940942125