Molecule SMILES: OC12CC3NC1(C=O)C23
Rotational constants A, B, C (GHz): 2.75994, 1.65021, 1.20585
Dipole moment mu (Debye): 3.2274
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1010.0079
Zero-point vibrational energy (Hartree): 0.123934
Internal energy at 0 K (Hartree): -437.813603
Internal energy at 298.15 K (Hartree): -437.806075
Enthalpy at 298.15 K (Hartree): -437.80513
Free energy at 298.15 K (Hartree): -437.845492
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1580.093389869
Atomization energy at 298.15 K (kcal/mol): -1589.5901110751
Atomization enthalpy at 298.15 K (kcal/mol): -1598.479403569
Atomization free energy at 298.15 K (kcal/mol): -1470.34143826