Molecule SMILES: CC12CN1C(=O)C=CC2
Rotational constants A, B, C (GHz): 2.61686, 1.69244, 1.21695
Dipole moment mu (Debye): 4.429
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1051.9244
Zero-point vibrational energy (Hartree): 0.148327
Internal energy at 0 K (Hartree): -401.966292
Internal energy at 298.15 K (Hartree): -401.958338
Enthalpy at 298.15 K (Hartree): -401.957394
Free energy at 298.15 K (Hartree): -401.998835
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1812.240344419
Atomization energy at 298.15 K (kcal/mol): -1823.2474797881
Atomization enthalpy at 298.15 K (kcal/mol): -1833.323391801
Atomization free energy at 298.15 K (kcal/mol): -1689.783845596