Molecule SMILES: CC1(O)C(CO)OC1=N
Rotational constants A, B, C (GHz): 2.45183, 1.25634, 1.03425
Dipole moment mu (Debye): 1.0965
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1212.1394
Zero-point vibrational energy (Hartree): 0.145443
Internal energy at 0 K (Hartree): -476.213912
Internal energy at 298.15 K (Hartree): -476.204263
Enthalpy at 298.15 K (Hartree): -476.203319
Free energy at 298.15 K (Hartree): -476.248438
Heat capacity at 298.15 K (cal/mol K): 35.129
Atomization energy at 0 K (kcal/mol): -1694.2724174731
Atomization energy at 298.15 K (kcal/mol): -1704.2146700691
Atomization enthalpy at 298.15 K (kcal/mol): -1714.2905820821
Atomization free energy at 298.15 K (kcal/mol): -1572.548221653