Molecule SMILES: CC(O)C12CN3C1CC23
Rotational constants A, B, C (GHz): 2.88733, 1.51853, 1.19375
Dipole moment mu (Debye): 1.7706
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1093.2368
Zero-point vibrational energy (Hartree): 0.170604
Internal energy at 0 K (Hartree): -403.046382
Internal energy at 298.15 K (Hartree): -403.03807
Enthalpy at 298.15 K (Hartree): -403.037126
Free energy at 298.15 K (Hartree): -403.079277
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1862.154920315
Atomization energy at 298.15 K (kcal/mol): -1874.71451295
Atomization enthalpy at 298.15 K (kcal/mol): -1885.976416973
Atomization free energy at 298.15 K (kcal/mol): -1726.548342888