Molecule SMILES: CC(=O)C1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.05888, 1.34323, 1.30989
Dipole moment mu (Debye): 1.8262
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1063.5516
Zero-point vibrational energy (Hartree): 0.146156
Internal energy at 0 K (Hartree): -401.865422
Internal energy at 298.15 K (Hartree): -401.857181
Enthalpy at 298.15 K (Hartree): -401.856237
Free energy at 298.15 K (Hartree): -401.898806
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1748.9435115891
Atomization energy at 298.15 K (kcal/mol): -1759.7705518751
Atomization enthalpy at 298.15 K (kcal/mol): -1769.846463888
Atomization free energy at 298.15 K (kcal/mol): -1627.014747835