Molecule SMILES: CC(OC(N)=O)C1CO1
Rotational constants A, B, C (GHz): 2.84527, 1.08226, 0.90848
Dipole moment mu (Debye): 1.8618
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1313.2969
Zero-point vibrational energy (Hartree): 0.145707
Internal energy at 0 K (Hartree): -476.245464
Internal energy at 298.15 K (Hartree): -476.235693
Enthalpy at 298.15 K (Hartree): -476.234749
Free energy at 298.15 K (Hartree): -476.281311
Heat capacity at 298.15 K (cal/mol K): 34.485
Atomization energy at 0 K (kcal/mol): -1714.0715814411
Atomization energy at 298.15 K (kcal/mol): -1723.9372779391
Atomization enthalpy at 298.15 K (kcal/mol): -1734.0131899521
Atomization free energy at 298.15 K (kcal/mol): -1593.17632501