Molecule SMILES: CC12CN1CC=CC2=O
Rotational constants A, B, C (GHz): 2.35603, 1.95149, 1.25037
Dipole moment mu (Debye): 3.1277
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1023.8291
Zero-point vibrational energy (Hartree): 0.148191
Internal energy at 0 K (Hartree): -401.958474
Internal energy at 298.15 K (Hartree): -401.950519
Enthalpy at 298.15 K (Hartree): -401.949574
Free energy at 298.15 K (Hartree): -401.990693
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1807.3344790571
Atomization energy at 298.15 K (kcal/mol): -1818.340986917
Atomization enthalpy at 298.15 K (kcal/mol): -1828.416271421
Atomization free energy at 298.15 K (kcal/mol): -1684.6746673181