Molecule SMILES: CC1NC1C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.865, 0.93682, 0.88674
Dipole moment mu (Debye): 4.2346
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1370.0651
Zero-point vibrational energy (Hartree): 0.146146
Internal energy at 0 K (Hartree): -439.043557
Internal energy at 298.15 K (Hartree): -439.034524
Enthalpy at 298.15 K (Hartree): -439.033579
Free energy at 298.15 K (Hartree): -439.078566
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1724.0489745411
Atomization energy at 298.15 K (kcal/mol): -1734.37840019
Atomization enthalpy at 298.15 K (kcal/mol): -1744.453684694
Atomization free energy at 298.15 K (kcal/mol): -1602.88388924