Molecule SMILES: CC1(O)C2NC1C2O
Rotational constants A, B, C (GHz): 3.20105, 2.24826, 1.57442
Dipole moment mu (Debye): 1.8718
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 832.6199
Zero-point vibrational energy (Hartree): 0.142348
Internal energy at 0 K (Hartree): -400.924771
Internal energy at 298.15 K (Hartree): -400.917534
Enthalpy at 298.15 K (Hartree): -400.91659
Free energy at 298.15 K (Hartree): -400.955542
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -1553.3577414151
Atomization energy at 298.15 K (kcal/mol): -1563.924992975
Atomization enthalpy at 298.15 K (kcal/mol): -1573.408536492
Atomization free energy at 298.15 K (kcal/mol): -1438.660391377