Molecule SMILES: NC(=O)C1OC1CO
Rotational constants A, B, C (GHz): 3.88234, 1.25189, 1.20513
Dipole moment mu (Debye): 2.3543
Isotropic polarizability alpha (Bohr^3): 57.68
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1029.3301
Zero-point vibrational energy (Hartree): 0.117894
Internal energy at 0 K (Hartree): -436.939111
Internal energy at 298.15 K (Hartree): -436.930747
Enthalpy at 298.15 K (Hartree): -436.929802
Free energy at 298.15 K (Hartree): -436.972449
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1426.0229876261
Atomization energy at 298.15 K (kcal/mol): -1434.105303546
Atomization enthalpy at 298.15 K (kcal/mol): -1442.402227544
Atomization free energy at 298.15 K (kcal/mol): -1326.051391291