Molecule SMILES: OCC1CC(O)C(=N)O1
Rotational constants A, B, C (GHz): 2.45796, 1.32066, 1.10589
Dipole moment mu (Debye): 1.3257
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1157.981
Zero-point vibrational energy (Hartree): 0.148391
Internal energy at 0 K (Hartree): -476.235622
Internal energy at 298.15 K (Hartree): -476.226923
Enthalpy at 298.15 K (Hartree): -476.225979
Free energy at 298.15 K (Hartree): -476.26929
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1707.8956378631
Atomization energy at 298.15 K (kcal/mol): -1718.434024009
Atomization enthalpy at 298.15 K (kcal/mol): -1728.5099360221
Atomization free energy at 298.15 K (kcal/mol): -1585.633039321