Molecule SMILES: CC12COCC(=O)C1N2
Rotational constants A, B, C (GHz): 2.62799, 1.55953, 1.15725
Dipole moment mu (Debye): 2.867
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1085.175
Zero-point vibrational energy (Hartree): 0.148275
Internal energy at 0 K (Hartree): -439.076602
Internal energy at 298.15 K (Hartree): -439.068542
Enthalpy at 298.15 K (Hartree): -439.067598
Free energy at 298.15 K (Hartree): -439.109125
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1744.7850094461
Atomization energy at 298.15 K (kcal/mol): -1755.725001352
Atomization enthalpy at 298.15 K (kcal/mol): -1765.800913365
Atomization free energy at 298.15 K (kcal/mol): -1622.059936771