Molecule SMILES: CC(O)C1(N)COC1=N
Rotational constants A, B, C (GHz): 2.13565, 1.45316, 1.40736
Dipole moment mu (Debye): 1.1628
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1082.8058
Zero-point vibrational energy (Hartree): 0.158947
Internal energy at 0 K (Hartree): -456.334249
Internal energy at 298.15 K (Hartree): -456.324842
Enthalpy at 298.15 K (Hartree): -456.323898
Free energy at 298.15 K (Hartree): -456.368088
Heat capacity at 298.15 K (cal/mol K): 35.418
Atomization energy at 0 K (kcal/mol): -1757.514029511
Atomization energy at 298.15 K (kcal/mol): -1768.496692029
Atomization enthalpy at 298.15 K (kcal/mol): -1779.165600047
Atomization free energy at 298.15 K (kcal/mol): -1628.621170875