Molecule SMILES: CC12CN1C=CC(=O)C2
Rotational constants A, B, C (GHz): 2.82237, 1.52035, 1.15247
Dipole moment mu (Debye): 3.6261
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1086.5605
Zero-point vibrational energy (Hartree): 0.14822
Internal energy at 0 K (Hartree): -401.960548
Internal energy at 298.15 K (Hartree): -401.952615
Enthalpy at 298.15 K (Hartree): -401.951671
Free energy at 298.15 K (Hartree): -401.993071
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1808.6359327231
Atomization energy at 298.15 K (kcal/mol): -1819.656245781
Atomization enthalpy at 298.15 K (kcal/mol): -1829.732157794
Atomization free energy at 298.15 K (kcal/mol): -1686.16688372