Molecule SMILES: NC(=O)OCC1CO1
Rotational constants A, B, C (GHz): 6.51752, 0.95654, 0.86841
Dipole moment mu (Debye): 1.1567
Isotropic polarizability alpha (Bohr^3): 58.64
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1266.1296
Zero-point vibrational energy (Hartree): 0.117931
Internal energy at 0 K (Hartree): -436.951821
Internal energy at 298.15 K (Hartree): -436.943487
Enthalpy at 298.15 K (Hartree): -436.942543
Free energy at 298.15 K (Hartree): -436.986417
Heat capacity at 298.15 K (cal/mol K): 28.786
Atomization energy at 0 K (kcal/mol): -1433.998627016
Atomization energy at 298.15 K (kcal/mol): -1442.099768206
Atomization enthalpy at 298.15 K (kcal/mol): -1450.397319713
Atomization free energy at 298.15 K (kcal/mol): -1334.816437003