Molecule SMILES: CC(O)C1(C)COC=N1
Rotational constants A, B, C (GHz): 2.5536, 1.43851, 1.24183
Dipole moment mu (Debye): 1.1546
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1111.6752
Zero-point vibrational energy (Hartree): 0.170717
Internal energy at 0 K (Hartree): -440.306277
Internal energy at 298.15 K (Hartree): -440.29716
Enthalpy at 298.15 K (Hartree): -440.296216
Free energy at 298.15 K (Hartree): -440.339862
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -1888.5655191071
Atomization energy at 298.15 K (kcal/mol): -1900.6193394881
Atomization enthalpy at 298.15 K (kcal/mol): -1911.881243511
Atomization free energy at 298.15 K (kcal/mol): -1753.135899218