Molecule SMILES: OCC1NC(C=O)C1O
Rotational constants A, B, C (GHz): 3.29783, 0.95972, 0.84167
Dipole moment mu (Debye): 1.9896
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1363.7566
Zero-point vibrational energy (Hartree): 0.146331
Internal energy at 0 K (Hartree): -476.18681
Internal energy at 298.15 K (Hartree): -476.177371
Enthalpy at 298.15 K (Hartree): -476.176426
Free energy at 298.15 K (Hartree): -476.222363
Heat capacity at 298.15 K (cal/mol K): 33.684
Atomization energy at 0 K (kcal/mol): -1677.265668555
Atomization energy at 298.15 K (kcal/mol): -1687.339698041
Atomization enthalpy at 298.15 K (kcal/mol): -1697.414982545
Atomization free energy at 298.15 K (kcal/mol): -1556.185924478