Molecule SMILES: CC1COC(C)C(=N)O1
Rotational constants A, B, C (GHz): 2.44321, 1.47204, 1.06259
Dipole moment mu (Debye): 2.8729
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1196.8366
Zero-point vibrational energy (Hartree): 0.170901
Internal energy at 0 K (Hartree): -440.302612
Internal energy at 298.15 K (Hartree): -440.293552
Enthalpy at 298.15 K (Hartree): -440.292607
Free energy at 298.15 K (Hartree): -440.336621
Heat capacity at 298.15 K (cal/mol K): 34.006
Atomization energy at 0 K (kcal/mol): -1886.2656986221
Atomization energy at 298.15 K (kcal/mol): -1898.355287016
Atomization enthalpy at 298.15 K (kcal/mol): -1909.61656353
Atomization free energy at 298.15 K (kcal/mol): -1751.102142549