Molecule SMILES: CC12NC1(C)C(=O)C=C2
Rotational constants A, B, C (GHz): 2.55542, 1.73735, 1.23341
Dipole moment mu (Debye): 3.0715
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1045.3651
Zero-point vibrational energy (Hartree): 0.147089
Internal energy at 0 K (Hartree): -401.963452
Internal energy at 298.15 K (Hartree): -401.954876
Enthalpy at 298.15 K (Hartree): -401.953932
Free energy at 298.15 K (Hartree): -401.996234
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1810.4582188591
Atomization energy at 298.15 K (kcal/mol): -1821.0750436301
Atomization enthalpy at 298.15 K (kcal/mol): -1831.150955643
Atomization free energy at 298.15 K (kcal/mol): -1688.1516946871