Molecule SMILES: OCC1NC(=O)C1O
Rotational constants A, B, C (GHz): 3.47312, 1.54307, 1.20878
Dipole moment mu (Debye): 2.7163
Isotropic polarizability alpha (Bohr^3): 58
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 972.1512
Zero-point vibrational energy (Hartree): 0.117956
Internal energy at 0 K (Hartree): -436.940304
Internal energy at 298.15 K (Hartree): -436.931896
Enthalpy at 298.15 K (Hartree): -436.930951
Free energy at 298.15 K (Hartree): -436.973552
Heat capacity at 298.15 K (cal/mol K): 29.515
Atomization energy at 0 K (kcal/mol): -1426.7716058631
Atomization energy at 298.15 K (kcal/mol): -1434.826311387
Atomization enthalpy at 298.15 K (kcal/mol): -1443.123235385
Atomization free energy at 298.15 K (kcal/mol): -1326.743533718