Molecule SMILES: CC1NC(C=O)C2OC12
Rotational constants A, B, C (GHz): 3.37676, 1.17978, 1.00542
Dipole moment mu (Debye): 3.7119
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1202.9243
Zero-point vibrational energy (Hartree): 0.146947
Internal energy at 0 K (Hartree): -439.071987
Internal energy at 298.15 K (Hartree): -439.06354
Enthalpy at 298.15 K (Hartree): -439.062596
Free energy at 298.15 K (Hartree): -439.105609
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1741.889055411
Atomization energy at 298.15 K (kcal/mol): -1752.586201334
Atomization enthalpy at 298.15 K (kcal/mol): -1762.662113347
Atomization free energy at 298.15 K (kcal/mol): -1619.853615127