Molecule SMILES: CC12OC3(CO)C1NC23
Rotational constants A, B, C (GHz): 3.19196, 1.36741, 1.13856
Dipole moment mu (Debye): 1.0116
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1111.5849
Zero-point vibrational energy (Hartree): 0.146311
Internal energy at 0 K (Hartree): -438.972423
Internal energy at 298.15 K (Hartree): -438.964105
Enthalpy at 298.15 K (Hartree): -438.963161
Free energy at 298.15 K (Hartree): -439.005255
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -1679.4117493351
Atomization energy at 298.15 K (kcal/mol): -1690.189843919
Atomization enthalpy at 298.15 K (kcal/mol): -1700.265755932
Atomization free energy at 298.15 K (kcal/mol): -1556.880576941