Molecule SMILES: CC(C)N=COC1CC1
Rotational constants A, B, C (GHz): 4.26288, 0.65951, 0.63337
Dipole moment mu (Debye): 2.6656
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1890.8225
Zero-point vibrational energy (Hartree): 0.191688
Internal energy at 0 K (Hartree): -404.331742
Internal energy at 298.15 K (Hartree): -404.321427
Enthalpy at 298.15 K (Hartree): -404.320483
Free energy at 298.15 K (Hartree): -404.368211
Heat capacity at 298.15 K (cal/mol K): 37.482
Atomization energy at 0 K (kcal/mol): -2040.878268641
Atomization energy at 298.15 K (kcal/mol): -2053.9580662371
Atomization enthalpy at 298.15 K (kcal/mol): -2066.40596227
Atomization free energy at 298.15 K (kcal/mol): -1894.143446608