Molecule SMILES: CC1(C(=NC)OCO1)C
Rotational constants A, B, C (GHz): 2.36343, 1.46667, 1.14297
Dipole moment mu (Debye): 1.1138
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1179.516
Zero-point vibrational energy (Hartree): 0.169105
Internal energy at 0 K (Hartree): -440.307598
Internal energy at 298.15 K (Hartree): -440.297766
Enthalpy at 298.15 K (Hartree): -440.296822
Free energy at 298.15 K (Hartree): -440.342498
Heat capacity at 298.15 K (cal/mol K): 35.261
Atomization energy at 0 K (kcal/mol): -1889.394458496
Atomization energy at 298.15 K (kcal/mol): -1900.999609942
Atomization enthalpy at 298.15 K (kcal/mol): -1912.261513965
Atomization free energy at 298.15 K (kcal/mol): -1754.790012942