Molecule SMILES: OC12CC1N1C(C=O)C21
Rotational constants A, B, C (GHz): 3.58103, 1.30667, 1.1838
Dipole moment mu (Debye): 2.7297
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1048.0991
Zero-point vibrational energy (Hartree): 0.12189
Internal energy at 0 K (Hartree): -437.778132
Internal energy at 298.15 K (Hartree): -437.770158
Enthalpy at 298.15 K (Hartree): -437.769214
Free energy at 298.15 K (Hartree): -437.810896
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1557.8350181301
Atomization energy at 298.15 K (kcal/mol): -1567.051870322
Atomization enthalpy at 298.15 K (kcal/mol): -1575.941790325
Atomization free energy at 298.15 K (kcal/mol): -1448.632136896