Molecule SMILES: CC1(O)C(=N)OC11CC1
Rotational constants A, B, C (GHz): 2.40882, 1.5606, 1.29264
Dipole moment mu (Debye): 1.5738
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1065.9472
Zero-point vibrational energy (Hartree): 0.145214
Internal energy at 0 K (Hartree): -439.067691
Internal energy at 298.15 K (Hartree): -439.058587
Enthalpy at 298.15 K (Hartree): -439.057643
Free energy at 298.15 K (Hartree): -439.101185
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -1739.1932767471
Atomization energy at 298.15 K (kcal/mol): -1749.478149257
Atomization enthalpy at 298.15 K (kcal/mol): -1759.55406127
Atomization free energy at 298.15 K (kcal/mol): -1617.0775153111