Molecule SMILES: CC(O)C1(O)CC2NC12
Rotational constants A, B, C (GHz): 2.72146, 1.3129, 1.25302
Dipole moment mu (Debye): 0.9498
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1126.2693
Zero-point vibrational energy (Hartree): 0.169836
Internal energy at 0 K (Hartree): -440.23566
Internal energy at 298.15 K (Hartree): -440.2266
Enthalpy at 298.15 K (Hartree): -440.225656
Free energy at 298.15 K (Hartree): -440.268859
Heat capacity at 298.15 K (cal/mol K): 35.436
Atomization energy at 0 K (kcal/mol): -1844.2527160541
Atomization energy at 298.15 K (kcal/mol): -1856.3423044481
Atomization enthalpy at 298.15 K (kcal/mol): -1867.604208471
Atomization free energy at 298.15 K (kcal/mol): -1708.5808776911