Molecule SMILES: CC(=O)C12CC3C1N3C2
Rotational constants A, B, C (GHz): 3.4143, 1.32666, 1.26575
Dipole moment mu (Debye): 2.5006
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1064.8064
Zero-point vibrational energy (Hartree): 0.147053
Internal energy at 0 K (Hartree): -401.897754
Internal energy at 298.15 K (Hartree): -401.889648
Enthalpy at 298.15 K (Hartree): -401.888704
Free energy at 298.15 K (Hartree): -401.931486
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1769.2321325771
Atomization energy at 298.15 K (kcal/mol): -1780.1438865781
Atomization enthalpy at 298.15 K (kcal/mol): -1790.219798591
Atomization free energy at 298.15 K (kcal/mol): -1647.521741955