Molecule SMILES: OC12CC3NC(=O)C1C23
Rotational constants A, B, C (GHz): 3.11737, 1.59056, 1.29414
Dipole moment mu (Debye): 3.1039
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 970.2776
Zero-point vibrational energy (Hartree): 0.126112
Internal energy at 0 K (Hartree): -437.890014
Internal energy at 298.15 K (Hartree): -437.883059
Enthalpy at 298.15 K (Hartree): -437.882115
Free energy at 298.15 K (Hartree): -437.921082
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1628.0419800681
Atomization energy at 298.15 K (kcal/mol): -1637.898263931
Atomization enthalpy at 298.15 K (kcal/mol): -1646.788183934
Atomization free energy at 298.15 K (kcal/mol): -1517.77484357