Molecule SMILES: O=C1NC(CO1)C1CO1
Rotational constants A, B, C (GHz): 4.07309, 1.04101, 0.91649
Dipole moment mu (Debye): 4.1302
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1237.4293
Zero-point vibrational energy (Hartree): 0.12559
Internal energy at 0 K (Hartree): -475.044338
Internal energy at 298.15 K (Hartree): -475.036551
Enthalpy at 298.15 K (Hartree): -475.035606
Free energy at 298.15 K (Hartree): -475.077576
Heat capacity at 298.15 K (cal/mol K): 28.358
Atomization energy at 0 K (kcal/mol): -1588.205826221
Atomization energy at 298.15 K (kcal/mol): -1597.539395087
Atomization enthalpy at 298.15 K (kcal/mol): -1606.428687581
Atomization free energy at 298.15 K (kcal/mol): -1479.0443605811