Molecule SMILES: CC1OC(=O)NC1CO
Rotational constants A, B, C (GHz): 2.05212, 1.55584, 0.99645
Dipole moment mu (Debye): 5.3436
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1194.1959
Zero-point vibrational energy (Hartree): 0.148302
Internal energy at 0 K (Hartree): -476.273759
Internal energy at 298.15 K (Hartree): -476.264948
Enthalpy at 298.15 K (Hartree): -476.264004
Free energy at 298.15 K (Hartree): -476.307422
Heat capacity at 298.15 K (cal/mol K): 32.522
Atomization energy at 0 K (kcal/mol): -1731.826948596
Atomization energy at 298.15 K (kcal/mol): -1742.295053734
Atomization enthalpy at 298.15 K (kcal/mol): -1752.370965747
Atomization free energy at 298.15 K (kcal/mol): -1609.561212509