Molecule SMILES: CC(O)C1C(C)OC1=N
Rotational constants A, B, C (GHz): 2.14376, 1.51781, 1.12721
Dipole moment mu (Debye): 2.0338
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1177.1029
Zero-point vibrational energy (Hartree): 0.170009
Internal energy at 0 K (Hartree): -440.294666
Internal energy at 298.15 K (Hartree): -440.285234
Enthalpy at 298.15 K (Hartree): -440.28429
Free energy at 298.15 K (Hartree): -440.32881
Heat capacity at 298.15 K (cal/mol K): 35.371
Atomization energy at 0 K (kcal/mol): -1881.2795121081
Atomization energy at 298.15 K (kcal/mol): -1893.1356671541
Atomization enthalpy at 298.15 K (kcal/mol): -1904.397571177
Atomization free energy at 298.15 K (kcal/mol): -1746.2006697501