Molecule SMILES: CC1(CO)OCC(=N)O1
Rotational constants A, B, C (GHz): 2.32912, 1.5239, 1.30147
Dipole moment mu (Debye): 2.5091
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1071.5126
Zero-point vibrational energy (Hartree): 0.14663
Internal energy at 0 K (Hartree): -476.24055
Internal energy at 298.15 K (Hartree): -476.231652
Enthalpy at 298.15 K (Hartree): -476.230707
Free energy at 298.15 K (Hartree): -476.274105
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -1710.9880022151
Atomization energy at 298.15 K (kcal/mol): -1721.40151407
Atomization enthalpy at 298.15 K (kcal/mol): -1731.476798574
Atomization free energy at 298.15 K (kcal/mol): -1588.654495156